Success!

Failed to copy.

3H-Phenothiazin-3-one
581-30-6 | DTXSID4073912

Searched by CAS-RN: Found 1 result for '581-30-6'.

Image not found
Intrinsic Properties

Molecular Formula: C12H7NOS

Average Mass: 213.25 g/mol

Monoisotopic Mass: 213.024835 g/mol

Structural Identifiers

IUPAC Name: 3H-Phenothiazin-3-one

SMILES: O=C1C=CC2=NC3=CC=CC=C3SC2=C1

InChI String: InChI=1S/C12H7NOS/c14-8-5-6-10-12(7-8)15-11-4-2-1-3-9(11)13-10/h1-7H

InChIKey: YKGCCFHSXQHWIG-UHFFFAOYSA-N

Search Google for:

Structural Skeleton Full Structure

Imgnotfound

Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID4073912 (accessed July 22, 2018), 3H-Phenothiazin-3-one

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

SRS/ChemID matched; SRS trust index 3

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

2.09 (5)

-

2.25

-

1.15 to 2.67

-

Water Solubility

-

1.28e-03 (3)

-

1.62e-03

-

1.28e-04 to 2.09e-03

mol/L

Density

-

1.35 (2)

-

1.35

-

1.33 to 1.36

g/cm^3

Flash Point

-

171 (2)

-

171

-

165 to 178

°C

Melting Point

-

143 (4)

-

137

-

135 to 162

°C

Boiling Point

-

330 (5)

-

349

-

287 to 369

°C

Surface Tension

-

55.7 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.46e-05 (4)

-

4.43e-06

-

1.99e-06 to 4.75e-05

mmHg

LogKoa: Octanol-Air

-

7.38 (1)

- - - - -

Henry's Law

-

4.34e-06 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.72 (1)

- - - - -

Molar Refractivity

-

61.9 (1)

- - - -

cm^3

Molar Volume

-

157 (1)

- - - -

cm^3

Polarizability

-

24.5 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.09 (5)

2.25

1.15 to 2.67

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.25

Not Available

Not Available

NICEATM

1.15

Not Available

Available

ACD/Labs Consensus

2.67

Not Available

Not Available

ACD/Labs

1.76

Not Available

Not Available

OPERA

2.63

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.28e-03 (3)

1.62e-03

1.28e-04 to 2.09e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.09e-03 mol/L

Not Available

Not Available

NICEATM

1.62e-03 mol/L

Not Available

Available

OPERA

1.28e-04 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.35 (2)

1.35

1.33 to 1.36

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.36 g/cm^3

Not Available

Not Available

TEST

1.33 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

171 (2)

171

165 to 178

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

165 °C

Not Available

Not Available

TEST

178 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

143 (4)

137

135 to 162

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

136 °C

Not Available

Not Available

NICEATM

162 °C

Not Available

Available

OPERA

135 °C

OPERA Model Report

Available

TEST

137 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

330 (5)

349

287 to 369

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

369 °C

Not Available

Not Available

NICEATM

287 °C

Not Available

Available

ACD/Labs

349 °C

Not Available

Not Available

OPERA

351 °C

OPERA Model Report

Available

TEST

293 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

55.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

55.7 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.46e-05 (4)

4.43e-06

1.99e-06 to 4.75e-05

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.99e-06 mmHg

Not Available

Available

ACD/Labs

4.75e-05 mmHg

Not Available

Not Available

OPERA

5.24e-06 mmHg

OPERA Model Report

Available

TEST

3.61e-06 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

7.38 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.38

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

4.34e-06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.34e-06 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.72 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.72

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

61.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

61.9 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

157 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

157 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

24.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

24.5 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1090 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.40e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

7.33 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.98e-01 (1)

- - - -

days

Bioconcentration Factor

-

224 (3)

-

51.1

-

5.26 to 616

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1090 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1090 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.40e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.40e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

7.33 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.33 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.98e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.98e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

224 (3)

51.1

5.26 to 616

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

616

Not Available

Available

OPERA

5.26

OPERA Model Report

Available

TEST

51.1

TEST Report

Not Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
3H-Phenothiazin-3-one
581-30-6 Active CAS-RN
NSC 402439
3H-Phenothiazine-3-one
Phenothiazone
3-Phenothiazone
Imgnotfound
Imgnotfound
Imgnotfound
Imgnotfound

National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Exposure Predictions

There is no exposure data available.

Imgnotfound

PubChem Articles

Select Term:

AND

AND

Edit the Query Before Querying ()

You have hit the max of 255 characters for this query.

PubChem Patents

Loading Image

Searched with a similarity threshold of 0.8

Executive Summary

Imgnotfound