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Phosphorothioic acid, O,O-bis(1-methylethyl) O-(6-(cyclohexyloxy)-3-pyridazinyl) ester
53605-28-0 | DTXSID10201849

Searched by CAS-RN: Found 1 result for '53605-28-0'.

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Intrinsic Properties

Molecular Formula: C16H27N2O4PS

Average Mass: 374.44 g/mol

Monoisotopic Mass: 374.142916 g/mol

Structural Identifiers

IUPAC Name: O-[6-(Cyclohexyloxy)pyridazin-3-yl] O,O-dipropan-2-yl phosphorothioate

SMILES: CC(C)OP(=S)(OC(C)C)OC1=NN=C(OC2CCCCC2)C=C1

InChI String: InChI=1S/C16H27N2O4PS/c1-12(2)20-23(24,21-13(3)4)22-16-11-10-15(17-18-16)19-14-8-6-5-7-9-14/h10-14H,5-9H2,1-4H3

InChIKey: UZYNWMAEMBPVLV-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/DTXSID10201849 (accessed July 19, 2018), Phosphorothioic acid, O,O-bis(1-methylethyl) O-(6-(cyclohexyloxy)-3-pyridazinyl) ester

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

-

4.78 (5)

-

4.97

-

3.98 to 5.50

-

Water Solubility

-

8.92e-06 (4)

-

5.51e-06

-

2.36e-07 to 2.45e-05

mol/L

Density

-

1.20 (1)

- - - -

g/cm^3

Flash Point

-

222 (2)

-

222

-

201 to 243

°C

Melting Point

-

53.3 (4)

-

58.7

-

7.28 to 88.4

°C

Boiling Point

-

405 (4)

-

412

-

317 to 479

°C

Vapor Pressure

-

6.37e-07 (4)

-

3.61e-07

-

7.39e-09 to 1.82e-06

mmHg

LogKoa: Octanol-Air

-

11.7 (1)

- - - - -

Henry's Law

-

4.23e-06 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.78 (5)

4.97

3.98 to 5.50

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.50

Not Available

Not Available

NICEATM

3.98

Not Available

Available

ACD/Labs Consensus

4.35

Not Available

Not Available

ACD/Labs

5.12

Not Available

Not Available

OPERA

4.97

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

8.92e-06 (4)

5.51e-06

2.36e-07 to 2.45e-05

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.36e-07 mol/L

Not Available

Not Available

NICEATM

1.72e-06 mol/L

Not Available

Available

OPERA

2.45e-05 mol/L

OPERA Model Report

Available

TEST

9.29e-06 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.20 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.20 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

222 (2)

222

201 to 243

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

243 °C

Not Available

Not Available

TEST

201 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

53.3 (4)

58.7

7.28 to 88.4

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

88.4 °C

Not Available

Not Available

NICEATM

61.6 °C

Not Available

Available

OPERA

55.9 °C

OPERA Model Report

Available

TEST

7.28 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

405 (4)

412

317 to 479

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

461 °C

Not Available

Not Available

NICEATM

317 °C

Not Available

Available

ACD/Labs

479 °C

Not Available

Not Available

OPERA

362 °C

OPERA Model Report

Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

6.37e-07 (4)

3.61e-07

7.39e-09 to 1.82e-06

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.06e-08 mmHg

Not Available

Available

ACD/Labs

7.39e-09 mmHg

Not Available

Not Available

OPERA

1.82e-06 mmHg

OPERA Model Report

Available

TEST

7.11e-07 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

11.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11.7

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

4.23e-06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.23e-06 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1040 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.75e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

8.47 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

8.31e-01 (1)

- - - -

days

Bioconcentration Factor

-

55700 (3)

-

135

-

97.5 to 167000

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1040 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1040 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

8.47 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.47 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

8.31e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.31e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

55700 (3)

135

97.5 to 167000

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

167000

Not Available

Available

OPERA

97.5

OPERA Model Report

Available

TEST

135

TEST Report

Not Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Phosphorothioic acid, O,O-bis(1-methylethyl) O-(6-(cyclohexyloxy)-3-pyridazinyl) ester
O-[6-(Cyclohexyloxy)pyridazin-3-yl] O,O-dipropan-2-yl phosphorothioate
Phosphorothioic acid, O-[6-(cyclohexyloxy)-3-pyridazinyl] O,O-bis(1-methylethyl) ester
53605-28-0 Active CAS-RN
O,O-Bis(1-methylethyl) O-(6-(cyclohexyloxy)-3-pyridazinyl) phosphorothioate
BRN 0836373
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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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