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Carbamazepine
298-46-4 | DTXSID4022731

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID4022731'.

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Intrinsic Properties

Molecular Formula: C15H12N2O

Average Mass: 236.274 g/mol

Monoisotopic Mass: 236.094963 g/mol

Structural Identifiers

IUPAC Name: 5H-Dibenzo[b,f]azepine-5-carboxamide

SMILES: NC(=O)N1C2=CC=CC=C2C=CC2=C1C=CC=C2

InChI String: InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)

InChIKey: FFGPTBGBLSHEPO-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/DTXSID4022731 (accessed July 22, 2018), Carbamazepine

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

No Quality Control Notes.

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

2.45 (1)

2.23 (5)

-

2.28

2.45

1.49 to 2.67

-

Water Solubility

4.74e-04 (1)

9.29e-04 (4)

-

2.38e-04

4.74e-04

2.55e-05 to 3.22e-03

mol/L

Density

-

1.25 (2)

-

1.25

-

1.22 to 1.27

g/cm^3

Flash Point

-

210 (2)

-

210

-

202 to 217

°C

Melting Point

191 (7)

184 (4)

190

190

190 to 192

162 to 195

°C

Boiling Point

-

372 (5)

-

384

-

321 to 411

°C

Surface Tension

-

57.3 (1)

- - - -

dyn/cm

Vapor Pressure

-

2.48e-07 (4)

-

2.08e-07

-

6.85e-10 to 5.78e-07

mmHg

Viscosity

-

20.5 (1)

- - - -

cP

LogKoa: Octanol-Air

-

10.6 (1)

- - - - -

Henry's Law

-

1.02e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.67 (1)

- - - - -

Molar Refractivity

-

69.7 (1)

- - - -

cm^3

Molar Volume

-

187 (1)

- - - -

cm^3

Polarizability

-

27.6 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

2.45 (1)

-

2.45

Predicted

2.23 (5)

2.28

1.49 to 2.67

Experimental

Source

Result

PhysPropNCCT

2.45

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.25

Not Available

Not Available

NICEATM

1.49

Not Available

Available

ACD/Labs Consensus

2.28

Not Available

Not Available

ACD/Labs

2.67

Not Available

Not Available

OPERA

2.47

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental

4.74e-04 (1)

-

4.74e-04

Predicted

9.29e-04 (4)

2.38e-04

2.55e-05 to 3.22e-03

Experimental

Source

Result

PhysPropNCCT

4.74e-04 mol/L

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

7.47e-05 mol/L

Not Available

Not Available

NICEATM

3.22e-03 mol/L

Not Available

Available

OPERA

4.00e-04 mol/L

OPERA Model Report

Available

TEST

2.55e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.25 (2)

1.25

1.22 to 1.27

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.27 g/cm^3

Not Available

Not Available

TEST

1.22 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

210 (2)

210

202 to 217

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

202 °C

Not Available

Not Available

TEST

217 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

191 (7)

190

190 to 192

Predicted

184 (4)

190

162 to 195

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

190 °C

Jean-Claude Bradley Open Melting Point Dataset

192 °C

Jean-Claude Bradley Open Melting Point Dataset

190 °C

TCI

191 °C

Biosynth

191 °C

LKT Labs

190 °C

PhysPropNCCT

190 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

162 °C

Not Available

Not Available

NICEATM

191 °C

Not Available

Available

TEST

195 °C

TEST Report

Not Available

OPERA

189 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

372 (5)

384

321 to 411

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

410 °C

Not Available

Not Available

NICEATM

335 °C

Not Available

Available

ACD/Labs

411 °C

Not Available

Not Available

TEST

384 °C

TEST Report

Not Available

OPERA

321 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

57.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

57.3 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.48e-07 (4)

2.08e-07

6.85e-10 to 5.78e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.83e-07 mmHg

Not Available

Available

ACD/Labs

5.78e-07 mmHg

Not Available

Not Available

TEST

3.22e-08 mmHg

TEST Report

Not Available

OPERA

6.85e-10 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

20.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

20.5 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.6

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.02e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.02e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.67 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.67

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

69.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

69.7 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

187 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

187 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

27.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

27.6 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

658 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.23e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

5.03 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

5.50e-01 (1)

- - - -

days

Bioconcentration Factor

-

14.3 (3)

-

16.4

-

5.12e-02 to 26.6

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

658 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

658 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.23e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.23e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

5.03 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.03 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

5.50e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.50e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

14.3 (3)

16.4

5.12e-02 to 26.6

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.12e-02

Not Available

Available

TEST

26.6

TEST Report

Not Available

OPERA

16.4

OPERA Model Report

Available

Found 43 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Carbamazepine
5H-Dibenzo[b,f]azepine-5-carboxamide
5H-Dibenz[b,f]azepine-5-carboxamide
298-46-4 Active CAS-RN
Carbazepine
5H-Dibenz[b,f]azepine-5-carboxamide
5-Carbamoyl-5H-dibenz[b,f]azepine
5H-Dibenzo [b,f] azepine-5-carboxamide
Amizepin
Calepsin
Carbamazepen
Carbamazepin
carbamazepina
Carbatrol
Carbelan
Finlepsin
Geigy 32883
Karbamazepin
Karbelex
Karberol
Neurotol
Neurotop
NSC 169864
Stazepine
Tegretal
Tegretol
Tegretol XR
Telesmin
Timonil
BRN 1246090
Carbamezepine
5-Carbamoyl-5H-dibenz(b,f)azepine
EINECS 206-062-7
Bipotrol
Equetro
Tegretol-XR
Carbamazepinum
UNII-33CM23913M FDA Registry Number
Carbatrol extended-release
5-Carbamoyl-5H-dibenzo(b,f)azepine
5-Carbamyl-5H-dibenzo(b,f)azepine
5H-Dibenz(b,f)azepine-5-carboxamide
Carbamazepine
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

559th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

4.18e-06

2.49e-04

Ages 12-19

2.14e-06

1.59e-04

Ages 20-65

2.11e-06

2.02e-04

Ages 65+

1.50e-06

1.20e-04

BMI > 30

1.88e-06

1.01e-04

BMI < 30

2.26e-06

1.72e-04

Repro. Age Females

2.40e-06

2.40e-04

Females

2.34e-06

1.85e-04

Males

2.42e-06

2.45e-04

Total

2.36e-06

2.27e-04

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