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Phenmedipham
13684-63-4 | DTXSID1024255

Searched by CAS-RN: Found 1 result for '13684-63-4'.

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Intrinsic Properties

Molecular Formula: C16H16N2O4

Average Mass: 300.314 g/mol

Monoisotopic Mass: 300.111007 g/mol

Structural Identifiers

IUPAC Name: 3-[(Methoxycarbonyl)amino]phenyl (3-methylphenyl)carbamate (non-preferred name)

SMILES: COC(=O)NC1=CC(OC(=O)NC2=CC=CC(C)=C2)=CC=C1

InChI String: InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20)

InChIKey: IDOWTHOLJBTAFI-UHFFFAOYSA-N

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Structural Skeleton Full Structure

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Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID1024255 (accessed July 22, 2018), Phenmedipham

Data Quality

Level 1:Expert curated, highest confidence in accuracy and consistency of unique chemical identifiers

Level 2:Expert curated, unique chemical identifiers using multiple sources

Level 3:Programmatically curated from high quality EPA source, unique chemical identifiers have no conflicts in ChemID and PubChem

Level 4:Programmatically curated from ChemID, unique chemical identifiers have no conflicts in PubChem

Level 5:Programmatically curated from ACToR or PubChem, unique chemical identifiers with low confidence, single public source

No Quality Control Notes.

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

3.59 (1)

3.25 (5)

-

3.37

3.59

2.50 to 3.65

-

Water Solubility

1.61e-05 (1)

6.31e-05 (4)

-

6.42e-05

1.61e-05

1.77e-05 to 1.06e-04

mol/L

Density

-

1.28 (2)

-

1.28

-

1.25 to 1.31

g/cm^3

Flash Point

-

209 (2)

-

209

-

191 to 227

°C

Melting Point

143 (2)

146 (4)

143

141

143

126 to 175

°C

Boiling Point

-

357 (5)

-

384

-

273 to 396

°C

Surface Tension

-

54.2 (1)

- - - -

dyn/cm

Vapor Pressure

1.00e-11 (1)

5.98e-07 (4)

-

1.82e-09

1.00e-11

3.93e-11 to 2.39e-06

mmHg

LogKoa: Octanol-Air

-

9.38 (1)

- - - - -

Henry's Law

-

1.83e-11 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.64 (1)

- - - - -

Molar Refractivity

-

83.0 (1)

- - - -

cm^3

Molar Volume

-

230 (1)

- - - -

cm^3

Polarizability

-

32.9 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

3.59 (1)

-

3.59

Predicted

3.25 (5)

3.37

2.50 to 3.65

Experimental

Source

Result

PhysPropNCCT

3.59

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.27

Not Available

Not Available

NICEATM

2.50

Not Available

Available

ACD/Labs Consensus

3.37

Not Available

Not Available

ACD/Labs

3.46

Not Available

Not Available

OPERA

3.65

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental

1.61e-05 (1)

-

1.61e-05

Predicted

6.31e-05 (4)

6.42e-05

1.77e-05 to 1.06e-04

Experimental

Source

Result

PhysPropNCCT

1.61e-05 mol/L

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.50e-05 mol/L

Not Available

Not Available

NICEATM

9.34e-05 mol/L

Not Available

Available

OPERA

1.77e-05 mol/L

OPERA Model Report

Available

TEST

1.06e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.28 (2)

1.28

1.25 to 1.31

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.31 g/cm^3

Not Available

Not Available

TEST

1.25 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

209 (2)

209

191 to 227

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

191 °C

Not Available

Not Available

TEST

227 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

143 (2)

143

143

Predicted

146 (4)

141

126 to 175

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

143 °C

PhysPropNCCT

143 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

126 °C

Not Available

Not Available

NICEATM

175 °C

Not Available

Available

OPERA

137 °C

OPERA Model Report

Available

TEST

144 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

357 (5)

384

273 to 396

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

396 °C

Not Available

Not Available

NICEATM

343 °C

Not Available

Available

ACD/Labs

392 °C

Not Available

Not Available

OPERA

273 °C

OPERA Model Report

Available

TEST

384 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

54.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

54.2 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental

1.00e-11 (1)

-

1.00e-11

Predicted

5.98e-07 (4)

1.82e-09

3.93e-11 to 2.39e-06

Experimental

Source

Result

PhysPropNCCT

1.00e-11 mmHg

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.93e-11 mmHg

Not Available

Available

ACD/Labs

2.39e-06 mmHg

Not Available

Not Available

OPERA

6.18e-11 mmHg

OPERA Model Report

Available

TEST

3.57e-09 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.38 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.38

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.83e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.83e-11 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.64 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.64

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

83.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

83.0 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

230 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

230 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

32.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

32.9 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

2400 (1)

1520 (2)

-

1520

2400

621 to 2420

L/kg

Atmos. Hydroxylation Rate

-

1.38e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.54 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.96e-01 (1)

- - - -

days

Bioaccumulation Factor

-

28.7 (1)

- - - - -

Bioconcentration Factor

-

32.2 (5)

-

18.9

-

2.32e-01 to 109

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental

2400 (1)

-

2400

Predicted

1520 (2)

1520

621 to 2420

Experimental

Source

Result

PhysPropNCCT

2400 L/kg

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

621 L/kg

Not Available

Not Available

OPERA

2420 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.38e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.38e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.54 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.54 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.96e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.96e-01 days

OPERA Model Report

Available

Bioaccumulation Factor

Average

Median

Range

Experimental - - -
Predicted

28.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

28.7

Not Available

Not Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

32.2 (5)

18.9

2.32e-01 to 109

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

28.7

Not Available

Not Available

EPISUITE

109

Not Available

Not Available

NICEATM

2.32e-01

Not Available

Available

OPERA

18.9

OPERA Model Report

Available

TEST

4.54

TEST Report

Not Available

Found 48 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Phenmedipham
3-[(Methoxycarbonyl)amino]phenyl (3-methylphenyl)carbamate (non-preferred name)
13684-63-4 Active CAS-RN
3-((Methoxycarbonyl)amino)phenyl N-(3-methylphenyl)carbamate
Carbamic acid, (3-methylphenyl)-, 3-[(methoxycarbonyl)amino]phenyl ester
3-(Carbomethoxyamino)phenyl 3-methylcarbanilate
3-[(Methoxycarbonyl)amino]phenyl N-(3-methylphenyl)carbamate
3-Methoxycarbonylaminophenyl-N-(3'-methylphenyl) carbamate
Betanal
Carbamic acid, N-(3-methylphenyl)-, 3-[(methoxycarbonyl)amino]phenyl ester
Fenmedifam
Kemifam
Kemifam FL
Kontakt FCS
Methyl 3-(m-tolylcarbamoyl)carbanilate
Methyl m-hydroxycarbanilate m-methylcarbanilate
Methyl N-[3-[N'-(3'-methylphenyl)carbamoyloxy]phenyl]carbamate
Methyl N-[3-[N-(3-methylphenyl)carbamoyloxy]phenyl]carbamate
phenmediphame
Stepham
Synbetan P
Vangard
BRN 2395027
Caswell No. 648B
EINECS 237-199-0
EPA Pesticide Chemical Code 098701
m-Hydroxycarbanilic acid methyl ester m-methylcarbanilate
3-Methoxycarbonylaminophenyl 3'-methylcarbanilate
3-Methoxycarbonylaminophenyl N-3'-methylphenylcarbamate
3-((Methoxycarbonyl)amino)phenyl (3-methylphenyl)carbamate
Methyl m-hydroxycarbanilate, m-methylcarbanilate
Methyl 3-(3-methylcarbaniloyloxy)carbanilate
Methyl N-(3-(N-(3-methylphenyl)carbamoyloxy)phenyl)carbamate
Methyl 3-(m-tolylcarbamoyloxy)phenylcarbamate
Methyl-3-hydroxycarbanilate-3-methylcarbanilate
3-(Methylphenyl)carbamic acid 3-((methoxycarbonyl)amino)phenyl ester
Methyl-3-m-tolycarbamoloxyphenyl carbamate
Morton EP 452
Schering-38584
Schering 4072
Spin-aid
3-Methoxycarbonyl-N-(3'-methylphenyl)-carbamat
UNII-UJE31KXP78 FDA Registry Number
3-(methoxyformamido)phenyl (3-methylphenyl)carbamate
3-[(methoxycarbonyl)amino]phenyl (3-methylphenyl)carbamate
3-methoxycarbonyl-N-(3'-methylphenyl)-carbamate
methyl 3-(3-methylcarbaniloyloxy)carbanilate
35067-67-5 Deleted CAS-RN
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

7661st highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

1.03e-08

1.36e-06

Ages 12-19

1.93e-08

1.92e-06

Ages 20-65

1.72e-08

1.71e-06

Ages 65+

1.36e-08

1.63e-06

BMI > 30

1.59e-08

1.45e-06

BMI < 30

2.00e-08

1.68e-06

Repro. Age Females

1.72e-08

1.96e-06

Females

1.64e-08

1.27e-06

Males

8.37e-09

1.29e-06

Total

1.42e-08

1.39e-06

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