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4,4'-(Phenylenebis(methylene))bis(1,1-dimethylsemicarbazide)
69911-58-6 | DTXSID30220193

Searched by CAS-RN: Found 1 result for '69911-58-6'.

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Intrinsic Properties

Molecular Formula: C14H24N6O2

Average Mass: 308.386 g/mol

Monoisotopic Mass: 308.196074 g/mol

Structural Identifiers

IUPAC Name: N,N'-[1,2-Phenylenebis(methylene)]bis(2,2-dimethylhydrazine-1-carboxamide)

SMILES: CN(C)NC(=O)NCC1=CC=CC=C1CNC(=O)NN(C)C

InChI String: InChI=1S/C14H24N6O2/c1-19(2)17-13(21)15-9-11-7-5-6-8-12(11)10-16-14(22)18-20(3)4/h5-8H,9-10H2,1-4H3,(H2,15,17,21)(H2,16,18,22)

InChIKey: XBHVXGVJAFWDOJ-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/DTXSID30220193 (accessed May 21, 2018), 4,4'-(Phenylenebis(methylene))bis(1,1-dimethylsemicarbazide)

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

-

-0.216 (5)

-

-0.242

-

-0.930 to 9.84e-01

-

Water Solubility

-

1.04e-02 (4)

-

9.98e-03

-

1.81e-03 to 2.00e-02

mol/L

Density

-

1.18 (2)

-

1.18

-

1.16 to 1.19

g/cm^3

Flash Point

-

207 (1)

- - - -

°C

Melting Point

-

183 (4)

-

188

-

148 to 210

°C

Boiling Point

-

359 (3)

-

326

-

255 to 494

°C

Surface Tension

-

46.7 (1)

- - - -

dyn/cm

Vapor Pressure

-

4.53e-08 (3)

-

5.32e-09

-

3.19e-10 to 1.30e-07

mmHg

LogKoa: Octanol-Air

-

9.40 (1)

- - - - -

Henry's Law

-

3.66e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.56 (1)

- - - - -

Molar Refractivity

-

85.8 (1)

- - - -

cm^3

Molar Volume

-

265 (1)

- - - -

cm^3

Polarizability

-

34.0 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

-0.216 (5)

-0.242

-0.930 to 9.84e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-0.930

Not Available

Not Available

NICEATM

-0.242

Not Available

Available

ACD/Labs Consensus

-0.147

Not Available

Not Available

ACD/Labs

-0.745

Not Available

Not Available

OPERA

9.84e-01

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.04e-02 (4)

9.98e-03

1.81e-03 to 2.00e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.09e-02 mol/L

Not Available

Not Available

NICEATM

2.00e-02 mol/L

Not Available

Available

OPERA

1.81e-03 mol/L

OPERA Model Report

Available

TEST

9.06e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.18 (2)

1.18

1.16 to 1.19

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.16 g/cm^3

Not Available

Not Available

TEST

1.19 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

207 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

207 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

183 (4)

188

148 to 210

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

210 °C

Not Available

Not Available

NICEATM

182 °C

Not Available

Available

OPERA

148 °C

OPERA Model Report

Available

TEST

193 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

359 (3)

326

255 to 494

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

494 °C

Not Available

Not Available

NICEATM

326 °C

Not Available

Available

OPERA

255 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

46.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

46.7 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

4.53e-08 (3)

5.32e-09

3.19e-10 to 1.30e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.32e-09 mmHg

Not Available

Available

OPERA

3.19e-10 mmHg

OPERA Model Report

Available

TEST

1.30e-07 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.40 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.40

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.66e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.66e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.56 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.56

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

85.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

85.8 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

265 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

265 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

34.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

34.0 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

76.4 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.38e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.30 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

3.02e-01 (1)

- - - -

days

Bioconcentration Factor

-

1.85 (3)

-

1.91

-

3.28e-01 to 3.32

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

76.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

76.4 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.38e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.38e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.30 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.30 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

3.02e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.02e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

1.85 (3)

1.91

3.28e-01 to 3.32

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.32

Not Available

Available

OPERA

1.91

OPERA Model Report

Available

TEST

3.28e-01

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
4,4'-(Phenylenebis(methylene))bis(1,1-dimethylsemicarbazide)
N,N'-[1,2-Phenylenebis(methylene)]bis(2,2-dimethylhydrazine-1-carboxamide)
Hydrazinecarboxamide, N,N'-[1,2-phenylenebis(methylene)]bis[2,2-dimethyl-
69911-58-6 Active CAS-RN
EINECS 274-212-9
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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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