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Iproniazid
54-92-2 | DTXSID5023168

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID5023168'.

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Intrinsic Properties

Molecular Formula: C9H13N3O

Average Mass: 179.223 g/mol

Monoisotopic Mass: 179.105862 g/mol

Structural Identifiers

IUPAC Name: N'-(Propan-2-yl)pyridine-4-carbohydrazide

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

InChI String: InChI=1S/C9H13N3O/c1-7(2)11-12-9(13)8-3-5-10-6-4-8/h3-7,11H,1-2H3,(H,12,13)

InChIKey: NYMGNSNKLVNMIA-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/DTXSID5023168 (accessed June 23, 2018), Iproniazid

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

0.37 (1)

3.48e-01 (5)

-

0.37

0.37

1.31e-01 to 0.56

-

Water Solubility

-

1.26e-01 (4)

-

1.43e-01

-

3.88e-02 to 1.81e-01

mol/L

Density

-

1.11 (2)

-

1.11

-

1.09 to 1.13

g/cm^3

Flash Point

-

138 (2)

-

138

-

115 to 161

°C

Melting Point

150 (1)

135 (4)

-

126

150

118 to 170

°C

Boiling Point

-

300 (5)

-

301

-

266 to 349

°C

Surface Tension

-

41.6 (1)

- - - -

dyn/cm

Vapor Pressure

-

3.21e-03 (4)

-

1.93e-03

-

4.93e-05 to 8.91e-03

mmHg

LogKoa: Octanol-Air

-

7.84 (1)

- - - - -

Henry's Law

-

2.13e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.53 (1)

- - - - -

Molar Refractivity

-

50.8 (1)

- - - -

cm^3

Molar Volume

-

165 (1)

- - - -

cm^3

Polarizability

-

20.1 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

0.37 (1)

-

0.37

Predicted

3.48e-01 (5)

0.37

1.31e-01 to 0.56

Experimental

Source

Result

PhysPropNCCT

0.37

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

0.56

Not Available

Not Available

NICEATM

1.31e-01

Not Available

Available

ACD/Labs Consensus

2.94e-01

Not Available

Not Available

ACD/Labs

0.37

Not Available

Not Available

OPERA

3.84e-01

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.26e-01 (4)

1.43e-01

3.88e-02 to 1.81e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.50e-01 mol/L

Not Available

Not Available

NICEATM

1.36e-01 mol/L

Not Available

Available

OPERA

1.81e-01 mol/L

OPERA Model Report

Available

TEST

3.88e-02 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.11 (2)

1.11

1.09 to 1.13

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.09 g/cm^3

Not Available

Not Available

TEST

1.13 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

138 (2)

138

115 to 161

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

115 °C

Not Available

Not Available

TEST

161 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

150 (1)

-

150

Predicted

135 (4)

126

118 to 170

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

150 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

126 °C

Not Available

Not Available

NICEATM

170 °C

Not Available

Available

TEST

127 °C

TEST Report

Not Available

OPERA

118 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

300 (5)

301

266 to 349

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

349 °C

Not Available

Not Available

NICEATM

301 °C

Not Available

Available

ACD/Labs

266 °C

Not Available

Not Available

TEST

279 °C

TEST Report

Not Available

OPERA

304 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

41.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

41.6 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.21e-03 (4)

1.93e-03

4.93e-05 to 8.91e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.79e-03 mmHg

Not Available

Available

ACD/Labs

8.91e-03 mmHg

Not Available

Not Available

TEST

4.93e-05 mmHg

TEST Report

Not Available

OPERA

7.42e-05 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

7.84 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.84

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.13e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.13e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.53 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.53

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

50.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

50.8 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

165 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

165 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

20.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

20.1 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

29.0 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

8.88e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.32 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

9.48e-02 (1)

- - - -

days

Bioconcentration Factor

-

13.0 (3)

-

3.19

-

2.36 to 33.6

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

29.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

29.0 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

8.88e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.88e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.32 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.32 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

9.48e-02 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.48e-02 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

13.0 (3)

3.19

2.36 to 33.6

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

33.6

Not Available

Available

TEST

3.19

TEST Report

Not Available

OPERA

2.36

OPERA Model Report

Available

Found 25 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Iproniazid
N'-(Propan-2-yl)pyridine-4-carbohydrazide
4-Pyridinecarboxylic acid, 2-(1-methylethyl)hydrazide
54-92-2 Active CAS-RN
4-22-00-00551 Beilstein Registry Number
4-Pyridinecarboxylic acid, 2-(1-methylethyl)hydrazide
1-Isonicotinoyl-2-isopropylhydrazine
Euphozid
Iprazid
Iprazide
iproniazida
iproniazide
Isonicotinic acid N'-isopropyl hydrazide
Isonicotinic acid, 2-isopropylhydrazide
Marsalid
Marsilid
N'-Isopropylisonicotinoylhydrazide
BRN 0142700
EINECS 200-218-8
Rivivol
Yatrozide
Isonicotinic acid, N'-isopropyl hydrazide
Iproniazidum
Iproniazyd
UNII-D892HFI3XA FDA Registry Number
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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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