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4-Pyridyldithiocarbamic acid
45810-08-0 | DTXSID10196625

Searched by CAS-RN: Found 1 result for '45810-08-0'.

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Intrinsic Properties

Molecular Formula: C6H6N2S2

Average Mass: 170.25 g/mol

Monoisotopic Mass: 169.997241 g/mol

Structural Identifiers

IUPAC Name: Pyridin-4-ylcarbamodithioic acid

SMILES: SC(=S)NC1=CC=NC=C1

InChI String: InChI=1S/C6H6N2S2/c9-6(10)8-5-1-3-7-4-2-5/h1-4H,(H2,7,8,9,10)

InChIKey: FSUJNLGZJFPIBE-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/DTXSID10196625 (accessed May 27, 2018), 4-Pyridyldithiocarbamic acid

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

-

1.37 (5)

-

1.16

-

8.50e-01 to 2.02

-

Water Solubility

-

1.42e-01 (3)

-

4.25e-02

-

1.29e-02 to 3.71e-01

mol/L

Flash Point

-

121 (1)

- - - -

°C

Melting Point

-

176 (3)

-

178

-

83.3 to 265

°C

Boiling Point

-

303 (4)

-

302

-

276 to 333

°C

Vapor Pressure

-

1.68e-03 (3)

-

1.03e-04

-

3.48e-07 to 4.93e-03

mmHg

LogKoa: Octanol-Air

-

8.38 (1)

- - - - -

Henry's Law

-

7.91e-09 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.37 (5)

1.16

8.50e-01 to 2.02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.09

Not Available

Not Available

NICEATM

1.16

Not Available

Available

ACD/Labs Consensus

1.73

Not Available

Not Available

ACD/Labs

2.02

Not Available

Not Available

OPERA

8.50e-01

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.42e-01 (3)

4.25e-02

1.29e-02 to 3.71e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.25e-02 mol/L

Not Available

Not Available

NICEATM

3.71e-01 mol/L

Not Available

Available

OPERA

1.29e-02 mol/L

OPERA Model Report

Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

121 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

121 °C

Not Available

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

176 (3)

178

83.3 to 265

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

83.3 °C

Not Available

Not Available

NICEATM

265 °C

Not Available

Available

OPERA

178 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

303 (4)

302

276 to 333

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

299 °C

Not Available

Not Available

NICEATM

333 °C

Not Available

Available

ACD/Labs

276 °C

Not Available

Not Available

OPERA

306 °C

OPERA Model Report

Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.68e-03 (3)

1.03e-04

3.48e-07 to 4.93e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.03e-04 mmHg

Not Available

Available

ACD/Labs

4.93e-03 mmHg

Not Available

Not Available

OPERA

3.48e-07 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.38 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.38

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

7.91e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.91e-09 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

34.7 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

5.31e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.86 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.51e-01 (1)

- - - -

days

Bioconcentration Factor

-

4.97 (2)

-

4.97

-

4.65 to 5.28

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

34.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

34.7 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

5.31e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.31e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.86 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.86 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.51e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.51e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

4.97 (2)

4.97

4.65 to 5.28

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.28

Not Available

Available

OPERA

4.65

OPERA Model Report

Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
4-Pyridyldithiocarbamic acid
Pyridin-4-ylcarbamodithioic acid
Carbamodithioic acid, N-4-pyridinyl-
45810-08-0 Active CAS-RN
EINECS 256-246-6
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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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