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Alanine, N-(3-(2-chloroethyl)-3-nitrosoureido)-3-phenyl-
74729-50-3 | DTXSID00225711

Searched by CAS-RN: Found 1 result for '74729-50-3'.

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Intrinsic Properties

Molecular Formula: C12H14ClN3O4

Average Mass: 299.71 g/mol

Monoisotopic Mass: 299.067284 g/mol

Structural Identifiers

IUPAC Name: N-[(2-Chloroethyl)(nitroso)carbamoyl]-L-phenylalanine

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

InChI String: InChI=1S/C12H14ClN3O4/c13-6-7-16(15-20)12(19)14-10(11(17)18)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,19)(H,17,18)/t10-/m0/s1

InChIKey: AMQOVKFPGUGUDM-JTQLQIEISA-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/DTXSID00225711 (accessed July 21, 2018), Alanine, N-(3-(2-chloroethyl)-3-nitrosoureido)-3-phenyl-

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

-

2.13 (5)

-

2.49

-

-0.334 to 3.54

-

Water Solubility

-

4.44e-03 (4)

-

4.50e-03

-

3.05e-04 to 8.43e-03

mol/L

Density

-

1.40 (2)

-

1.40

-

1.39 to 1.40

g/cm^3

Flash Point

-

279 (1)

- - - -

°C

Melting Point

-

156 (4)

-

157

-

104 to 205

°C

Boiling Point

-

363 (4)

-

356

-

276 to 462

°C

Surface Tension

-

54.9 (1)

- - - -

dyn/cm

Vapor Pressure

-

3.72e-10 (2)

-

3.72e-10

-

1.84e-13 to 7.44e-10

mmHg

LogKoa: Octanol-Air

-

9.15 (1)

- - - - -

Henry's Law

-

2.97e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.60 (1)

- - - - -

Molar Refractivity

-

73.4 (1)

- - - -

cm^3

Molar Volume

-

216 (1)

- - - -

cm^3

Polarizability

-

29.1 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.13 (5)

2.49

-0.334 to 3.54

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.49

Not Available

Not Available

NICEATM

2.50

Not Available

Available

ACD/Labs Consensus

2.48

Not Available

Not Available

ACD/Labs

3.54

Not Available

Not Available

OPERA

-0.334

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

4.44e-03 (4)

4.50e-03

3.05e-04 to 8.43e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.05e-04 mol/L

Not Available

Not Available

NICEATM

8.43e-03 mol/L

Not Available

Available

OPERA

4.95e-03 mol/L

OPERA Model Report

Available

TEST

4.06e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.40 (2)

1.40

1.39 to 1.40

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.39 g/cm^3

Not Available

Not Available

TEST

1.40 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

279 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

279 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

156 (4)

157

104 to 205

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

195 °C

Not Available

Not Available

NICEATM

104 °C

Not Available

Available

OPERA

205 °C

OPERA Model Report

Available

TEST

119 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

363 (4)

356

276 to 462

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

462 °C

Not Available

Not Available

NICEATM

309 °C

Not Available

Available

OPERA

276 °C

OPERA Model Report

Available

TEST

403 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

54.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

54.9 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.72e-10 (2)

3.72e-10

1.84e-13 to 7.44e-10

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.84e-13 mmHg

Not Available

Available

OPERA

7.44e-10 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.15 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.15

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.97e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.97e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.60 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.60

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

73.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

73.4 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

216 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

216 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

29.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

29.1 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

82.0 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.84e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.54 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

4.22e-01 (1)

- - - -

days

Bioconcentration Factor

-

62.7 (3)

-

3.62

-

4.17e-01 to 184

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

82.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

82.0 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

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

4.22e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.22e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

62.7 (3)

3.62

4.17e-01 to 184

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

184

Not Available

Available

OPERA

3.62

OPERA Model Report

Available

TEST

4.17e-01

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Alanine, N-(3-(2-chloroethyl)-3-nitrosoureido)-3-phenyl-
N-[(2-Chloroethyl)(nitroso)carbamoyl]-L-phenylalanine
L-Phenylalanine, N-[[(2-chloroethyl)nitrosoamino]carbonyl]-
74729-50-3 Active CAS-RN
N-(3-(2-Chloroethyl)-3-nitrosoureido)-3-phenylalanine
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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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