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Win 13099
1477-20-9 | DTXSID00163780

Searched by CAS-RN: Found 1 result for '1477-20-9'.

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Intrinsic Properties

Molecular Formula: C16H20Cl4N2O2

Average Mass: 414.15 g/mol

Monoisotopic Mass: 412.027889 g/mol

Structural Identifiers

IUPAC Name: N,N'-[1,4-Phenylenebis(methylene)]bis(2,2-dichloro-N-ethylacetamide)

SMILES: CCN(CC1=CC=C(CN(CC)C(=O)C(Cl)Cl)C=C1)C(=O)C(Cl)Cl

InChI String: InChI=1S/C16H20Cl4N2O2/c1-3-21(15(23)13(17)18)9-11-5-7-12(8-6-11)10-22(4-2)16(24)14(19)20/h5-8,13-14H,3-4,9-10H2,1-2H3

InChIKey: AEHLRHNHBHGHBT-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/DTXSID00163780 (accessed July 16, 2018), Win 13099

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

-

3.36 (5)

-

3.10

-

2.71 to 4.67

-

Water Solubility

-

1.05e-04 (4)

-

6.67e-05

-

5.32e-06 to 2.83e-04

mol/L

Density

-

1.35 (2)

-

1.35

-

1.34 to 1.36

g/cm^3

Flash Point

-

267 (2)

-

267

-

264 to 271

°C

Melting Point

-

122 (4)

-

101

-

71.8 to 212

°C

Boiling Point

-

424 (5)

-

376

-

362 to 512

°C

Surface Tension

-

46.9 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.60e-07 (4)

-

1.32e-08

-

1.32e-10 to 6.13e-07

mmHg

LogKoa: Octanol-Air

-

11.7 (1)

- - - - -

Henry's Law

-

5.49e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.56 (1)

- - - - -

Molar Refractivity

-

100 (1)

- - - -

cm^3

Molar Volume

-

309 (1)

- - - -

cm^3

Polarizability

-

39.6 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.36 (5)

3.10

2.71 to 4.67

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.58

Not Available

Not Available

NICEATM

2.74

Not Available

Available

ACD/Labs Consensus

3.10

Not Available

Not Available

ACD/Labs

2.71

Not Available

Not Available

OPERA

4.67

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.05e-04 (4)

6.67e-05

5.32e-06 to 2.83e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.32e-06 mol/L

Not Available

Not Available

NICEATM

9.38e-06 mol/L

Not Available

Available

OPERA

1.24e-04 mol/L

OPERA Model Report

Available

TEST

2.83e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.35 (2)

1.35

1.34 to 1.36

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.34 g/cm^3

Not Available

Not Available

TEST

1.36 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

267 (2)

267

264 to 271

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

264 °C

Not Available

Not Available

TEST

271 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

122 (4)

101

71.8 to 212

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

212 °C

Not Available

Not Available

NICEATM

119 °C

Not Available

Available

OPERA

84.0 °C

OPERA Model Report

Available

TEST

71.8 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

424 (5)

376

362 to 512

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

499 °C

Not Available

Not Available

NICEATM

372 °C

Not Available

Available

ACD/Labs

512 °C

Not Available

Not Available

OPERA

362 °C

OPERA Model Report

Available

TEST

376 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

46.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

46.9 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.60e-07 (4)

1.32e-08

1.32e-10 to 6.13e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

8.57e-09 mmHg

Not Available

Available

ACD/Labs

1.32e-10 mmHg

Not Available

Not Available

OPERA

6.13e-07 mmHg

OPERA Model Report

Available

TEST

1.77e-08 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

5.49e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.49e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.56 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.56

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

100 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

100 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

309 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

309 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

39.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

39.6 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

671 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

3.31e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.92 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.76 (1)

- - - -

days

Bioconcentration Factor

-

59.1 (3)

-

37.4

-

8.49 to 132

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

671 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

671 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

3.31e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.31e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.92 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.92 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.76 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.76 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

59.1 (3)

37.4

8.49 to 132

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

37.4

Not Available

Available

OPERA

132

OPERA Model Report

Available

TEST

8.49

TEST Report

Not Available

Found 9 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Win 13099
N,N'-[1,4-Phenylenebis(methylene)]bis(2,2-dichloro-N-ethylacetamide)
Acetamide, N,N'-[1,4-phenylenebis(methylene)]bis[2,2-dichloro-N-ethyl-
1477-20-9 Active CAS-RN
N,N'-Bis(dichloroacetyl)-N,N'-diethyl-1,4-xylylenediamine
BRN 2776536
NSC 14070
N,N'-(p-Phenylenedimethylene)bis(2,2-dichloro-N-ethylacetamide)
UNII-AEG642G95A 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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