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Benzoic acid, 2,5-diamino-
610-74-2 | DTXSID7060592

Searched by CAS-RN: Found 1 result for '610-74-2'.

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Intrinsic Properties

Molecular Formula: C7H8N2O2

Average Mass: 152.153 g/mol

Monoisotopic Mass: 152.058578 g/mol

Structural Identifiers

IUPAC Name: 2,5-Diaminobenzoic acid

SMILES: NC1=CC(C(O)=O)=C(N)C=C1

InChI String: InChI=1S/C7H8N2O2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,8-9H2,(H,10,11)

InChIKey: UONVFNLDGRWLKF-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/DTXSID7060592 (accessed May 25, 2018), Benzoic acid, 2,5-diamino-

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

SRS/ChemID matched; SRS trust index 3

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

-0.0153 (5)

-

-0.100

-

-0.240 to 2.17e-01

-

Water Solubility

-

1.82e-01 (4)

-

5.85e-02

-

1.36e-02 to 5.99e-01

mol/L

Density

-

1.45 (2)

-

1.45

-

1.43 to 1.47

g/cm^3

Flash Point

-

193 (2)

-

193

-

192 to 195

°C

Melting Point

-

175 (4)

-

180

-

129 to 209

°C

Boiling Point

-

340 (5)

-

349

-

292 to 398

°C

Surface Tension

-

82.5 (1)

- - - -

dyn/cm

Vapor Pressure

-

2.60e-07 (4)

-

2.33e-07

-

1.03e-07 to 4.72e-07

mmHg

LogKoa: Octanol-Air

-

8.12 (1)

- - - - -

Henry's Law

-

2.69e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.71 (1)

- - - - -

Molar Refractivity

-

41.7 (1)

- - - -

cm^3

Molar Volume

-

107 (1)

- - - -

cm^3

Polarizability

-

16.5 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

-0.0153 (5)

-0.100

-0.240 to 2.17e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-0.100

Not Available

Not Available

NICEATM

2.17e-01

Not Available

Available

ACD/Labs Consensus

1.77e-01

Not Available

Not Available

ACD/Labs

-0.240

Not Available

Not Available

OPERA

-0.130

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.82e-01 (4)

5.85e-02

1.36e-02 to 5.99e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.99e-01 mol/L

Not Available

Not Available

NICEATM

9.72e-02 mol/L

Not Available

Available

OPERA

1.36e-02 mol/L

OPERA Model Report

Available

TEST

1.98e-02 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.45 (2)

1.45

1.43 to 1.47

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.43 g/cm^3

Not Available

Not Available

TEST

1.47 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

193 (2)

193

192 to 195

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

195 °C

Not Available

Not Available

TEST

192 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

175 (4)

180

129 to 209

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

129 °C

Not Available

Not Available

NICEATM

179 °C

Not Available

Available

OPERA

181 °C

OPERA Model Report

Available

TEST

209 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

340 (5)

349

292 to 398

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

354 °C

Not Available

Not Available

NICEATM

349 °C

Not Available

Available

ACD/Labs

398 °C

Not Available

Not Available

OPERA

292 °C

OPERA Model Report

Available

TEST

306 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

82.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

82.5 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.60e-07 (4)

2.33e-07

1.03e-07 to 4.72e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.19e-07 mmHg

Not Available

Available

ACD/Labs

4.72e-07 mmHg

Not Available

Not Available

OPERA

1.03e-07 mmHg

OPERA Model Report

Available

TEST

1.47e-07 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.12

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.69e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.69e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.71 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.71

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

41.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

41.7 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

107 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

107 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

16.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

16.5 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

39.5 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

8.41e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.34 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.11e-01 (1)

- - - -

days

Bioconcentration Factor

-

1.74 (3)

-

8.02e-01

-

4.93e-01 to 3.91

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

39.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

39.5 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

8.41e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.41e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.34 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.34 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.11e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.11e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

1.74 (3)

8.02e-01

4.93e-01 to 3.91

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.93e-01

Not Available

Available

OPERA

3.91

OPERA Model Report

Available

TEST

8.02e-01

TEST Report

Not Available

Found 3 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Benzoic acid, 2,5-diamino-
2,5-Diaminobenzoic acid
610-74-2 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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Executive Summary

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