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Aclantate
39633-62-0 | DTXSID20192739

Searched by CAS-RN: Found 1 result for '39633-62-0'.

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Intrinsic Properties

Molecular Formula: C15H14ClNO4S

Average Mass: 339.79 g/mol

Monoisotopic Mass: 339.033207 g/mol

Structural Identifiers

IUPAC Name: (Acetyloxy)methyl 4-(2-chloro-3-methylanilino)thiophene-3-carboxylate

SMILES: CC(=O)OCOC(=O)C1=CSC=C1NC1=CC=CC(C)=C1Cl

InChI String: InChI=1S/C15H14ClNO4S/c1-9-4-3-5-12(14(9)16)17-13-7-22-6-11(13)15(19)21-8-20-10(2)18/h3-7,17H,8H2,1-2H3

InChIKey: KMGLZXXYCVKWOP-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/DTXSID20192739 (accessed May 21, 2018), Aclantate

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

Loaded based on no conflicts with this data in chemid and pubchem

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

4.01 (5)

-

3.68

-

3.22 to 5.02

-

Water Solubility

-

2.02e-05 (4)

-

1.01e-05

-

4.57e-06 to 5.61e-05

mol/L

Density

-

1.39 (1)

- - - -

g/cm^3

Flash Point

-

238 (2)

-

238

-

235 to 241

°C

Melting Point

-

147 (4)

-

148

-

133 to 160

°C

Boiling Point

-

401 (5)

-

410

-

310 to 466

°C

Vapor Pressure

-

2.12e-07 (4)

-

1.55e-08

-

2.72e-12 to 8.16e-07

mmHg

Viscosity

-

54.0 (1)

- - - -

cP

LogKoa: Octanol-Air

-

10.5 (1)

- - - - -

Henry's Law

-

3.56e-12 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.01 (5)

3.68

3.22 to 5.02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.68

Not Available

Not Available

NICEATM

3.22

Not Available

Available

ACD/Labs Consensus

4.54

Not Available

Not Available

ACD/Labs

5.02

Not Available

Not Available

OPERA

3.60

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.02e-05 (4)

1.01e-05

4.57e-06 to 5.61e-05

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.51e-05 mol/L

Not Available

Not Available

NICEATM

4.57e-06 mol/L

Not Available

Available

OPERA

5.05e-06 mol/L

OPERA Model Report

Available

TEST

5.61e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.39 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.39 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

238 (2)

238

235 to 241

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

235 °C

Not Available

Not Available

TEST

241 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

147 (4)

148

133 to 160

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

148 °C

Not Available

Not Available

NICEATM

133 °C

Not Available

Available

OPERA

160 °C

OPERA Model Report

Available

TEST

148 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

401 (5)

410

310 to 466

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

410 °C

Not Available

Not Available

NICEATM

310 °C

Not Available

Available

ACD/Labs

466 °C

Not Available

Not Available

OPERA

415 °C

OPERA Model Report

Available

TEST

404 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.12e-07 (4)

1.55e-08

2.72e-12 to 8.16e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.72e-12 mmHg

Not Available

Available

ACD/Labs

7.54e-09 mmHg

Not Available

Not Available

OPERA

8.16e-07 mmHg

OPERA Model Report

Available

TEST

2.35e-08 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

54.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

54.0 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.5

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.56e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.56e-12 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

2280 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.05e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.54 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

6.26e-01 (1)

- - - -

days

Bioconcentration Factor

-

94.3 (3)

-

32.3

-

13.3 to 237

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

2280 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2280 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.05e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.05e-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

6.26e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.26e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

94.3 (3)

32.3

13.3 to 237

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

32.3

Not Available

Available

OPERA

237

OPERA Model Report

Available

TEST

13.3

TEST Report

Not Available

Found 10 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Aclantate
(Acetyloxy)methyl 4-(2-chloro-3-methylanilino)thiophene-3-carboxylate
3-Thiophenecarboxylic acid, 4-[(2-chloro-3-methylphenyl)amino]-, (acetyloxy)methyl ester
39633-62-0 Active CAS-RN
(Acetyloxy)methyl 4-((2-chloro-3-methylphenyl)amino)-3-thiophenecarboxylate
Acetoxymethyl 4-(2-chlor-3-methylanilino)-3-thiophencarboxylat
Aclantato
Aclantatum
4-(2-Chlor-3-methylphenylamino)thiophen-3-carbonsaeure-acetoxymethylester
UNII-281Y036E0W FDA Registry Number
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Exposure Predictions

There is no exposure data available.

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Executive Summary

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