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1-Deoxychloramphenicol
133191-51-2 | DTXSID20157984

Searched by CAS-RN: Found 1 result for '133191-51-2'.

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Intrinsic Properties

Molecular Formula: C11H12Cl2N2O4

Average Mass: 307.13 g/mol

Monoisotopic Mass: 306.017412 g/mol

Structural Identifiers

IUPAC Name: 2,2-Dichloro-N-[(2S)-1-hydroxy-3-(4-nitrophenyl)propan-2-yl]acetamide

SMILES: OC[C@H](CC1=CC=C(C=C1)[N+]([O-])=O)NC(=O)C(Cl)Cl

InChI String: InChI=1S/C11H12Cl2N2O4/c12-10(13)11(17)14-8(6-16)5-7-1-3-9(4-2-7)15(18)19/h1-4,8,10,16H,5-6H2,(H,14,17)/t8-/m0/s1

InChIKey: HYKZHDMASNZUKI-QMMMGPOBSA-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/DTXSID20157984 (accessed June 19, 2018), 1-Deoxychloramphenicol

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

-

1.31 (5)

-

1.34

-

1.05 to 1.71

-

Water Solubility

-

3.22e-03 (4)

-

1.85e-03

-

1.05e-03 to 8.13e-03

mol/L

Density

-

1.48 (2)

-

1.48

-

1.46 to 1.51

g/cm^3

Flash Point

-

296 (2)

-

296

-

290 to 302

°C

Melting Point

-

169 (4)

-

173

-

122 to 208

°C

Boiling Point

-

413 (5)

-

399

-

307 to 556

°C

Surface Tension

-

57.6 (1)

- - - -

dyn/cm

Thermal Conductivity

-

160 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

2.00e-09 (4)

-

2.11e-10

-

3.53e-13 to 7.57e-09

mmHg

Viscosity

-

109 (1)

- - - -

cP

LogKoa: Octanol-Air

-

9.13 (1)

- - - - -

Henry's Law

-

4.62e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.59 (1)

- - - - -

Molar Refractivity

-

71.0 (1)

- - - -

cm^3

Molar Volume

-

211 (1)

- - - -

cm^3

Polarizability

-

28.2 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.31 (5)

1.34

1.05 to 1.71

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.34

Not Available

Not Available

NICEATM

1.05

Not Available

Available

ACD/Labs Consensus

1.71

Not Available

Not Available

ACD/Labs

1.06

Not Available

Not Available

OPERA

1.37

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.22e-03 (4)

1.85e-03

1.05e-03 to 8.13e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.05e-03 mol/L

Not Available

Not Available

NICEATM

8.13e-03 mol/L

Not Available

Available

OPERA

1.65e-03 mol/L

OPERA Model Report

Available

TEST

2.05e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.48 (2)

1.48

1.46 to 1.51

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.46 g/cm^3

Not Available

Not Available

TEST

1.51 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

296 (2)

296

290 to 302

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

290 °C

Not Available

Not Available

TEST

302 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

169 (4)

173

122 to 208

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

201 °C

Not Available

Not Available

NICEATM

122 °C

Not Available

Available

OPERA

208 °C

OPERA Model Report

Available

TEST

145 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

413 (5)

399

307 to 556

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

475 °C

Not Available

Not Available

NICEATM

307 °C

Not Available

Available

ACD/Labs

556 °C

Not Available

Not Available

OPERA

330 °C

OPERA Model Report

Available

TEST

399 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

57.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

57.6 dyn/cm

Not Available

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

160 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

160 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.00e-09 (4)

2.11e-10

3.53e-13 to 7.57e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.06e-10 mmHg

Not Available

Available

ACD/Labs

3.53e-13 mmHg

Not Available

Not Available

OPERA

3.15e-10 mmHg

OPERA Model Report

Available

TEST

7.57e-09 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

109 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

109 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.13 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.13

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

4.62e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.62e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.59 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.59

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

71.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

71.0 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

211 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

211 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

28.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

28.2 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

126 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.39e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.10 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

3.71e-01 (1)

- - - -

days

Bioconcentration Factor

-

5.93 (3)

-

5.48

-

1.57 to 10.7

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

126 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

126 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.39e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.39e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.10 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

3.71e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.71e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

5.93 (3)

5.48

1.57 to 10.7

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.48

Not Available

Available

TEST

1.57

TEST Report

Not Available

OPERA

10.7

OPERA Model Report

Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1-Deoxychloramphenicol
2,2-Dichloro-N-[(2S)-1-hydroxy-3-(4-nitrophenyl)propan-2-yl]acetamide
Acetamide, 2,2-dichloro-N-[(1S)-2-hydroxy-1-[(4-nitrophenyl)methyl]ethyl]-
133191-51-2 Active CAS-RN
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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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