Success!

Failed to copy.

1,3-Benzenedicarboxamide
1740-57-4 | DTXSID20169744

Searched by CAS-RN: Found 1 result for '1740-57-4'.

Image not found
Intrinsic Properties

Molecular Formula: C8H8N2O2

Average Mass: 164.164 g/mol

Monoisotopic Mass: 164.058578 g/mol

Structural Identifiers

IUPAC Name: Benzene-1,3-dicarboxamide

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

InChI String: InChI=1S/C8H8N2O2/c9-7(11)5-2-1-3-6(4-5)8(10)12/h1-4H,(H2,9,11)(H2,10,12)

InChIKey: QZUPTXGVPYNUIT-UHFFFAOYSA-N

Search Google for:

Structural Skeleton Full Structure

Imgnotfound

Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID20169744 (accessed May 25, 2018), 1,3-Benzenedicarboxamide

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

-0.210 (1)

-0.524 (5)

-

-0.552

-0.210

-0.738 to -0.210

-

Water Solubility

-

2.31e-02 (4)

-

2.18e-02

-

7.37e-03 to 4.14e-02

mol/L

Density

-

1.27 (2)

-

1.27

-

1.24 to 1.29

g/cm^3

Flash Point

-

194 (2)

-

194

-

173 to 214

°C

Melting Point

281 (3)

209 (4)

280

214

280 to 282

170 to 239

°C

Boiling Point

-

355 (5)

-

349

-

271 to 431

°C

Surface Tension

-

62.2 (1)

- - - -

dyn/cm

Vapor Pressure

-

4.10e-06 (4)

-

6.77e-08

-

7.82e-10 to 1.63e-05

mmHg

LogKoa: Octanol-Air

-

8.18 (1)

- - - - -

Henry's Law

-

3.39e-11 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.61 (1)

- - - - -

Molar Refractivity

-

44.1 (1)

- - - -

cm^3

Molar Volume

-

127 (1)

- - - -

cm^3

Polarizability

-

17.5 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

-0.210 (1)

-

-0.210

Predicted

-0.524 (5)

-0.552

-0.738 to -0.210

Experimental

Source

Result

PhysPropNCCT

-0.210

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-0.520

Not Available

Not Available

NICEATM

-0.552

Not Available

Available

ACD/Labs Consensus

-0.602

Not Available

Not Available

ACD/Labs

-0.210

Not Available

Not Available

OPERA

-0.738

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.31e-02 (4)

2.18e-02

7.37e-03 to 4.14e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.95e-02 mol/L

Not Available

Not Available

NICEATM

4.14e-02 mol/L

Not Available

Available

OPERA

7.37e-03 mol/L

OPERA Model Report

Available

TEST

1.40e-02 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.27 (2)

1.27

1.24 to 1.29

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.29 g/cm^3

Not Available

Not Available

TEST

1.24 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

194 (2)

194

173 to 214

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

214 °C

Not Available

Not Available

TEST

173 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

281 (3)

280

280 to 282

Predicted

209 (4)

214

170 to 239

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

280 °C

Alfa Aesar

282 °C

Alfa Aesar

280 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

170 °C

Not Available

Not Available

NICEATM

239 °C

Not Available

Available

TEST

214 °C

TEST Report

Not Available

OPERA

213 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

355 (5)

349

271 to 431

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

409 °C

Not Available

Not Available

NICEATM

349 °C

Not Available

Available

ACD/Labs

431 °C

Not Available

Not Available

TEST

315 °C

TEST Report

Not Available

OPERA

271 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

62.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

62.2 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

4.10e-06 (4)

6.77e-08

7.82e-10 to 1.63e-05

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

7.82e-10 mmHg

Not Available

Available

ACD/Labs

1.26e-07 mmHg

Not Available

Not Available

TEST

1.63e-05 mmHg

TEST Report

Not Available

OPERA

9.40e-09 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.18 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.18

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.39e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.39e-11 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.61 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.61

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

44.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

44.1 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

127 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

127 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

17.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

17.5 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

97.3 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

6.37e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

5.99 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.14e-01 (1)

- - - -

days

Bioconcentration Factor

-

2.59 (3)

-

1.40

-

5.85e-01 to 5.80

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

97.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

97.3 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

6.37e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.37e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

5.99 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.99 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.14e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.14e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

2.59 (3)

1.40

5.85e-01 to 5.80

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.80

Not Available

Available

TEST

5.85e-01

TEST Report

Not Available

OPERA

1.40

OPERA Model Report

Available

Found 11 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1,3-Benzenedicarboxamide
Benzene-1,3-dicarboxamide
1740-57-4 Active CAS-RN
1-09-00-00372 Beilstein Registry Number
BRN 2045544
EINECS 217-104-9
isophthalamide
isophthaldiamide
isophthalic acid diamide
m-carbamoylbenzamide
m-phthalamide
Imgnotfound
Imgnotfound
Imgnotfound
Imgnotfound

National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Exposure Predictions

There is no exposure data available.

Imgnotfound

PubChem Articles

Select Term:

AND

AND

Edit the Query Before Querying ()

You have hit the max of 255 characters for this query.

PubChem Patents

Loading Image

Searched with a similarity threshold of 0.8

Executive Summary

Imgnotfound