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Benzoic acid, 2-hydroxy-, 2-(2H-1,4-benzothiazin-3-yl)hydrazide
78959-09-8 | DTXSID60229412

Searched by CAS-RN: Found 1 result for '78959-09-8'.

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Intrinsic Properties

Molecular Formula: C15H13N3O2S

Average Mass: 299.35 g/mol

Monoisotopic Mass: 299.072848 g/mol

Structural Identifiers

IUPAC Name: N'-(2H-1,4-Benzothiazin-3-yl)-2-hydroxybenzohydrazide

SMILES: OC1=CC=CC=C1C(=O)NNC1=NC2=CC=CC=C2SC1

InChI String: InChI=1S/C15H13N3O2S/c19-12-7-3-1-5-10(12)15(20)18-17-14-9-21-13-8-4-2-6-11(13)16-14/h1-8,19H,9H2,(H,16,17)(H,18,20)

InChIKey: DJZMICIYKAGIFZ-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/DTXSID60229412 (accessed July 22, 2018), Benzoic acid, 2-hydroxy-, 2-(2H-1,4-benzothiazin-3-yl)hydrazide

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

-

2.66 (5)

-

2.48

-

1.88 to 3.71

-

Water Solubility

-

2.05e-03 (4)

-

4.32e-04

-

5.98e-06 to 7.33e-03

mol/L

Density

-

1.41 (2)

-

1.41

-

1.40 to 1.41

g/cm^3

Flash Point

-

236 (1)

- - - -

°C

Melting Point

-

206 (4)

-

214

-

174 to 220

°C

Boiling Point

-

389 (3)

-

348

-

302 to 516

°C

Surface Tension

-

59.9 (1)

- - - -

dyn/cm

Vapor Pressure

-

7.96e-08 (3)

-

1.53e-08

-

9.87e-10 to 2.22e-07

mmHg

LogKoa: Octanol-Air

-

9.23 (1)

- - - - -

Henry's Law

-

1.81e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.71 (1)

- - - - -

Molar Refractivity

-

82.7 (1)

- - - -

cm^3

Molar Volume

-

212 (1)

- - - -

cm^3

Polarizability

-

32.8 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.66 (5)

2.48

1.88 to 3.71

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.95

Not Available

Not Available

NICEATM

1.88

Not Available

Available

ACD/Labs Consensus

2.48

Not Available

Not Available

ACD/Labs

2.26

Not Available

Not Available

OPERA

3.71

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.05e-03 (4)

4.32e-04

5.98e-06 to 7.33e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.72e-04 mol/L

Not Available

Not Available

NICEATM

7.33e-03 mol/L

Not Available

Available

OPERA

5.98e-06 mol/L

OPERA Model Report

Available

TEST

3.92e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.41 (2)

1.41

1.40 to 1.41

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.41 g/cm^3

Not Available

Not Available

TEST

1.40 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

236 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

236 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

206 (4)

214

174 to 220

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

220 °C

Not Available

Not Available

NICEATM

174 °C

Not Available

Available

OPERA

220 °C

OPERA Model Report

Available

TEST

209 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

389 (3)

348

302 to 516

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

516 °C

Not Available

Not Available

NICEATM

302 °C

Not Available

Available

OPERA

348 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

59.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

59.9 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

7.96e-08 (3)

1.53e-08

9.87e-10 to 2.22e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.22e-07 mmHg

Not Available

Available

OPERA

9.87e-10 mmHg

OPERA Model Report

Available

TEST

1.53e-08 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.23 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.23

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.81e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.81e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.71 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.71

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

82.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

82.7 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

212 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

212 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

32.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

32.8 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

287 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.18e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

12.2 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

3.08e-01 (1)

- - - -

days

Bioconcentration Factor

-

14.6 (3)

-

15.1

-

1.46e-01 to 28.5

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

287 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

287 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.18e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.18e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

12.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

12.2 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

3.08e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.08e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

14.6 (3)

15.1

1.46e-01 to 28.5

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.46e-01

Not Available

Available

OPERA

28.5

OPERA Model Report

Available

TEST

15.1

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Benzoic acid, 2-hydroxy-, 2-(2H-1,4-benzothiazin-3-yl)hydrazide
N'-(2H-1,4-Benzothiazin-3-yl)-2-hydroxybenzohydrazide
78959-09-8 Active CAS-RN
BRN 4533246
2-Hydroxybenzoic acid 2-(2H-1,4-benzothiazin-3-yl)hydrazide
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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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