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Butyl bis(chloromethyl)carbamate
29672-00-2 | DTXSID30183835

Searched by CAS-RN: Found 1 result for '29672-00-2'.

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Intrinsic Properties

Molecular Formula: C7H13Cl2NO2

Average Mass: 214.09 g/mol

Monoisotopic Mass: 213.032334 g/mol

Structural Identifiers

IUPAC Name: Butyl bis(chloromethyl)carbamate

SMILES: CCCCOC(=O)N(CCl)CCl

InChI String: InChI=1S/C7H13Cl2NO2/c1-2-3-4-12-7(11)10(5-8)6-9/h2-6H2,1H3

InChIKey: SGGDXVVDVKMMSO-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/DTXSID30183835 (accessed July 22, 2018), Butyl bis(chloromethyl)carbamate

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

-

2.61 (5)

-

2.61

-

2.35 to 2.94

-

Water Solubility

-

1.56e-02 (4)

-

5.55e-03

-

7.73e-04 to 5.05e-02

mol/L

Density

-

1.19 (1)

- - - -

g/cm^3

Flash Point

-

106 (2)

-

106

-

105 to 106

°C

Melting Point

-

8.78e-01 (4)

-

4.11e-01

-

-34.5 to 37.2

°C

Boiling Point

-

253 (5)

-

252

-

236 to 270

°C

Vapor Pressure

-

3.91e-02 (3)

-

2.56e-02

-

2.06e-02 to 7.12e-02

mmHg

Viscosity

-

5.32 (1)

- - - -

cP

LogKoa: Octanol-Air

-

6.09 (1)

- - - - -

Henry's Law

-

5.85e-05 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.61 (5)

2.61

2.35 to 2.94

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.35

Not Available

Not Available

NICEATM

2.94

Not Available

Available

ACD/Labs Consensus

2.61

Not Available

Not Available

ACD/Labs

2.72

Not Available

Not Available

OPERA

2.42

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.56e-02 (4)

5.55e-03

7.73e-04 to 5.05e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.71e-03 mol/L

Not Available

Not Available

NICEATM

7.73e-04 mol/L

Not Available

Available

OPERA

5.05e-02 mol/L

OPERA Model Report

Available

TEST

9.40e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.19 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.19 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

106 (2)

106

105 to 106

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

106 °C

Not Available

Not Available

TEST

105 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

8.78e-01 (4)

4.11e-01

-34.5 to 37.2

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

37.2 °C

Not Available

Not Available

NICEATM

-34.5 °C

Not Available

Available

OPERA

21.2 °C

OPERA Model Report

Available

TEST

-20.4 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

253 (5)

252

236 to 270

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

270 °C

Not Available

Not Available

NICEATM

256 °C

Not Available

Available

ACD/Labs

251 °C

Not Available

Not Available

OPERA

236 °C

OPERA Model Report

Available

TEST

252 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.91e-02 (3)

2.56e-02

2.06e-02 to 7.12e-02

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.56e-02 mmHg

Not Available

Available

ACD/Labs

2.06e-02 mmHg

Not Available

Not Available

OPERA

7.12e-02 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

5.32 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

5.32 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

6.09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.09

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

5.85e-05 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.85e-05 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

90.0 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.84e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.63 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.84e-01 (1)

- - - -

days

Bioconcentration Factor

-

9.09 (3)

-

6.92

-

2.63e-01 to 20.1

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

90.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

90.0 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.84e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.84e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.63 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.63 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.84e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.84e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

9.09 (3)

6.92

2.63e-01 to 20.1

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.63e-01

Not Available

Available

OPERA

20.1

OPERA Model Report

Available

TEST

6.92

TEST Report

Not Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Butyl bis(chloromethyl)carbamate
Carbamic acid, N,N-bis(chloromethyl)-, butyl ester
29672-00-2 Active CAS-RN
EINECS 249-767-5
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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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