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(8-Hydroxyquinolin-7-yl)methyl dibutyldithiocarbamate
87236-71-3 | DTXSID80236229

Searched by CAS-RN: Found 1 result for '87236-71-3'.

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Intrinsic Properties

Molecular Formula: C19H26N2OS2

Average Mass: 362.55 g/mol

Monoisotopic Mass: 362.148656 g/mol

Structural Identifiers

IUPAC Name: (8-Hydroxyquinolin-7-yl)methyl dibutylcarbamodithioate

SMILES: CCCCN(CCCC)C(=S)SCC1=C(O)C2=C(C=CC=N2)C=C1

InChI String: InChI=1S/C19H26N2OS2/c1-3-5-12-21(13-6-4-2)19(23)24-14-16-10-9-15-8-7-11-20-17(15)18(16)22/h7-11,22H,3-6,12-14H2,1-2H3

InChIKey: GHUMBRRHICYOPL-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/DTXSID80236229 (accessed April 25, 2018), (8-Hydroxyquinolin-7-yl)methyl dibutyldithiocarbamate

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

-

4.73 (5)

-

4.85

-

3.61 to 5.92

-

Water Solubility

-

1.18e-05 (4)

-

1.27e-05

-

1.11e-07 to 2.19e-05

mol/L

Density

-

1.25 (2)

-

1.25

-

1.18 to 1.31

g/cm^3

Flash Point

-

257 (2)

-

257

-

248 to 265

°C

Melting Point

-

169 (4)

-

161

-

141 to 211

°C

Boiling Point

-

428 (4)

-

447

-

304 to 515

°C

Surface Tension

-

56.0 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.80e-09 (3)

-

5.15e-10

-

3.13e-11 to 4.84e-09

mmHg

LogKoa: Octanol-Air

-

10.3 (1)

- - - - -

Henry's Law

-

2.12e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.64 (1)

- - - - -

Molar Refractivity

-

110 (1)

- - - -

cm^3

Molar Volume

-

306 (1)

- - - -

cm^3

Polarizability

-

43.5 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.73 (5)

4.85

3.61 to 5.92

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.16

Not Available

Not Available

NICEATM

3.61

Not Available

Available

ACD/Labs Consensus

4.85

Not Available

Not Available

ACD/Labs

5.92

Not Available

Not Available

OPERA

4.10

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.18e-05 (4)

1.27e-05

1.11e-07 to 2.19e-05

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.19e-05 mol/L

Not Available

Not Available

NICEATM

1.11e-07 mol/L

Not Available

Available

OPERA

1.96e-05 mol/L

OPERA Model Report

Available

TEST

5.81e-06 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.25 (2)

1.25

1.18 to 1.31

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.18 g/cm^3

Not Available

Not Available

TEST

1.31 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

257 (2)

257

248 to 265

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

265 °C

Not Available

Not Available

TEST

248 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

169 (4)

161

141 to 211

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

211 °C

Not Available

Not Available

NICEATM

178 °C

Not Available

Available

OPERA

144 °C

OPERA Model Report

Available

TEST

141 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

428 (4)

447

304 to 515

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

498 °C

Not Available

Not Available

NICEATM

304 °C

Not Available

Available

ACD/Labs

515 °C

Not Available

Not Available

OPERA

396 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

56.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

56.0 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.80e-09 (3)

5.15e-10

3.13e-11 to 4.84e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.84e-09 mmHg

Not Available

Available

ACD/Labs

3.13e-11 mmHg

Not Available

Not Available

OPERA

5.15e-10 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.3

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.12e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.12e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.64 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.64

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

110 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

110 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

306 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

306 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

43.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

43.5 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

2110 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.75e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.18 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

8.03e-01 (1)

- - - -

days

Bioconcentration Factor

-

202 (3)

-

36.7

-

5.59e-01 to 569

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

2110 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2110 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.75e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.75e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.18 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.18 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

8.03e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.03e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

202 (3)

36.7

5.59e-01 to 569

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.59e-01

Not Available

Available

OPERA

569

OPERA Model Report

Available

TEST

36.7

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
(8-Hydroxyquinolin-7-yl)methyl dibutyldithiocarbamate
(8-Hydroxyquinolin-7-yl)methyl dibutylcarbamodithioate
Carbamodithioic acid, N,N-dibutyl-, (8-hydroxy-7-quinolinyl)methyl ester
87236-71-3 Active CAS-RN
EINECS 289-308-6
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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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