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Leptophos
21609-90-5 | DTXSID3040279

Searched by CAS-RN: Found 1 result for '21609-90-5'.

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Intrinsic Properties

Molecular Formula: C13H10BrCl2O2PS

Average Mass: 412.06 g/mol

Monoisotopic Mass: 409.869956 g/mol

Structural Identifiers

IUPAC Name: O-(4-Bromo-2,5-dichlorophenyl) O-methyl phenylphosphonothioate

SMILES: COP(=S)(OC1=CC(Cl)=C(Br)C=C1Cl)C1=CC=CC=C1

InChI String: InChI=1S/C13H10BrCl2O2PS/c1-17-19(20,9-5-3-2-4-6-9)18-13-8-11(15)10(14)7-12(13)16/h2-8H,1H3

InChIKey: CVRALZAYCYJELZ-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/DTXSID3040279 (accessed July 22, 2018), Leptophos

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

6.31 (1)

5.99 (5)

-

6.05

6.31

5.30 to 6.34

-

Water Solubility

7.28e-08 (1)

4.25e-07 (4)

-

2.04e-07

7.28e-08

2.56e-08 to 1.27e-06

mol/L

Density

-

1.65 (2)

-

1.65

-

1.64 to 1.66

g/cm^3

Flash Point

-

214 (2)

-

214

-

206 to 223

°C

Melting Point

70.4 (2)

70.1 (4)

70.4

71.6

70.4

52.7 to 84.6

°C

Boiling Point

-

405 (4)

-

421

-

333 to 444

°C

Surface Tension

-

62.0 (1)

- - - -

dyn/cm

Vapor Pressure

2.30e-08 (1)

5.38e-07 (4)

-

1.06e-07

2.30e-08

3.45e-08 to 1.91e-06

mmHg

LogKoa: Octanol-Air

-

11.7 (1)

- - - - -

Henry's Law

-

8.71e-06 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.65 (1)

- - - - -

Molar Refractivity

-

90.7 (1)

- - - -

cm^3

Molar Volume

-

248 (1)

- - - -

cm^3

Polarizability

-

36.0 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

6.31 (1)

-

6.31

Predicted

5.99 (5)

6.05

5.30 to 6.34

Experimental

Source

Result

PhysPropNCCT

6.31

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

6.34

Not Available

Not Available

NICEATM

5.30

Not Available

Available

ACD/Labs Consensus

6.02

Not Available

Not Available

ACD/Labs

6.25

Not Available

Not Available

OPERA

6.05

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental

7.28e-08 (1)

-

7.28e-08

Predicted

4.25e-07 (4)

2.04e-07

2.56e-08 to 1.27e-06

Experimental

Source

Result

PhysPropNCCT

7.28e-08 mol/L

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.56e-08 mol/L

Not Available

Not Available

NICEATM

1.27e-06 mol/L

Not Available

Available

OPERA

1.57e-07 mol/L

OPERA Model Report

Available

TEST

2.51e-07 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.65 (2)

1.65

1.64 to 1.66

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.66 g/cm^3

Not Available

Not Available

TEST

1.64 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

214 (2)

214

206 to 223

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

223 °C

Not Available

Not Available

TEST

206 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

70.4 (2)

70.4

70.4

Predicted

70.1 (4)

71.6

52.7 to 84.6

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

70.4 °C

PhysPropNCCT

70.4 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

84.6 °C

Not Available

Not Available

NICEATM

52.7 °C

Not Available

Available

OPERA

71.3 °C

OPERA Model Report

Available

TEST

72.0 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

405 (4)

421

333 to 444

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

421 °C

Not Available

Not Available

NICEATM

333 °C

Not Available

Available

ACD/Labs

444 °C

Not Available

Not Available

OPERA

421 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

62.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

62.0 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental

2.30e-08 (1)

-

2.30e-08

Predicted

5.38e-07 (4)

1.06e-07

3.45e-08 to 1.91e-06

Experimental

Source

Result

PhysPropNCCT

2.30e-08 mmHg

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

9.94e-08 mmHg

Not Available

Available

ACD/Labs

1.12e-07 mmHg

Not Available

Not Available

OPERA

3.45e-08 mmHg

OPERA Model Report

Available

TEST

1.91e-06 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

11.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11.7

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

8.71e-06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.71e-06 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.65 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.65

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

90.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

90.7 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

248 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

248 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

36.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

36.0 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

31600 (1)

19500 (2)

-

19500

31600

18000 to 21100

L/kg

Atmos. Hydroxylation Rate

-

1.68e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.64 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

18.2 (1)

15.9 (1)

- - - -

days

Bioaccumulation Factor

-

85200 (1)

- - - - -

Bioconcentration Factor

6030 (1)

5400 (5)

-

6750

6030

740 to 8450

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental

31600 (1)

-

31600

Predicted

19500 (2)

19500

18000 to 21100

Experimental

Source

Result

PhysPropNCCT

31600 L/kg

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

21100 L/kg

Not Available

Not Available

OPERA

18000 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.68e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.68e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.64 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.64 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental

18.2 (1)

-

-
Predicted

15.9 (1)

-

-
Experimental

Source

Result

PhysPropNCCT

18.2 days

Predicted

Source

Result

Calculation Details

QMRF

OPERA

15.9 days

OPERA Model Report

Available

Bioaccumulation Factor

Average

Median

Range

Experimental - - -
Predicted

85200 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

85200

Not Available

Not Available

Bioconcentration Factor

Average

Median

Range

Experimental

6030 (1)

-

6030

Predicted

5400 (5)

6750

740 to 8450

Experimental

Source

Result

PhysPropNCCT

6030

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4280

Not Available

Not Available

EPISUITE

6770

Not Available

Not Available

NICEATM

8450

Not Available

Available

OPERA

6750

OPERA Model Report

Available

TEST

740

TEST Report

Not Available

Found 20 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Leptophos
O-(4-Bromo-2,5-dichlorophenyl) O-methyl phenylphosphonothioate
Phosphonothioic acid, P-phenyl-, O-(4-bromo-2,5-dichlorophenyl) O-methyl ester
21609-90-5 Active CAS-RN
O-(4-Bromo-2,5-dichlorophenyl) O-methyl phenylphosphonothioate
Caswell No. 525B
O-(2,5-Dichloro-4-bromophenyl) O-methyl phenylthiophosphonate
EINECS 244-472-8
EPA Pesticide Chemical Code 525300
O-Methyl O-2,5-dichloro-4-bromophenyl phenylthiophosphonate
O-Methyl-O-(4-bromo-2,5-dichlorophenyl)phenyl thiophosphonate
Oleophosvel
Phenylphosphonothioic acid O-(4-bromo-2,5-dichlorophenyl) O-methyl ester
Phosphonothioic acid, phenyl-, O-(4-bromo-2,5-dichlorophenyl) O-methyl ester
Phosvel
Velsicol 506
Velsicol VCS 506
(+-)-Leptophos
UNII-C45E8FUG3Z FDA Registry Number
73270-49-2 Deleted CAS-RN
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

4264th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

1.79e-07

7.83e-06

Ages 12-19

1.45e-07

6.40e-06

Ages 20-65

1.40e-07

1.13e-05

Ages 65+

1.15e-07

6.35e-06

BMI > 30

1.37e-07

8.46e-06

BMI < 30

1.26e-07

6.17e-06

Repro. Age Females

1.18e-07

7.56e-06

Females

1.25e-07

7.25e-06

Males

1.06e-07

6.12e-06

Total

1.61e-07

9.71e-06

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