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Methanone, (4-chlorophenyl)(4-(beta-D-galactopyranosyloxy)phenyl)-, hemihydrate
83357-01-1 | DTXSID50232293

Searched by CAS-RN: Found 1 result for '83357-01-1'.

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Intrinsic Properties

Molecular Formula: C19H19ClO7

Average Mass: 394.8 g/mol

Monoisotopic Mass: 394.081931 g/mol

Structural Identifiers

IUPAC Name: 4-(4-Chlorobenzoyl)phenyl beta-D-galactopyranoside

SMILES: OC[C@H]1O[C@@H](OC2=CC=C(C=C2)C(=O)C2=CC=C(Cl)C=C2)[C@H](O)[C@@H](O)[C@H]1O

InChI String: InChI=1S/C19H19ClO7/c20-12-5-1-10(2-6-12)15(22)11-3-7-13(8-4-11)26-19-18(25)17(24)16(23)14(9-21)27-19/h1-8,14,16-19,21,23-25H,9H2/t14-,16+,17+,18-,19-/m1/s1

InChIKey: FHGFQMNKMSEOMB-QFACEVIFSA-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/DTXSID50232293 (accessed July 19, 2018), Methanone, (4-chlorophenyl)(4-(beta-D-galactopyranosyloxy)phenyl)-, hemihydrate

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

-

1.09 (5)

-

1.27

-

2.64e-01 to 1.40

-

Water Solubility

-

5.25e-04 (4)

-

6.08e-04

-

1.39e-05 to 8.71e-04

mol/L

Density

-

1.55 (2)

-

1.55

-

1.48 to 1.62

g/cm^3

Flash Point

-

330 (2)

-

330

-

318 to 342

°C

Melting Point

-

202 (4)

-

188

-

185 to 247

°C

Boiling Point

-

484 (5)

-

493

-

326 to 641

°C

Surface Tension

-

63.6 (1)

- - - -

dyn/cm

Vapor Pressure

-

4.51e-10 (4)

-

1.74e-11

-

3.00e-17 to 1.77e-09

mmHg

Viscosity

-

79.8 (1)

- - - -

cP

LogKoa: Octanol-Air

-

9.43 (1)

- - - - -

Henry's Law

-

1.07e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.65 (1)

- - - - -

Molar Refractivity

-

96.6 (1)

- - - -

cm^3

Molar Volume

-

267 (1)

- - - -

cm^3

Polarizability

-

38.3 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.09 (5)

1.27

2.64e-01 to 1.40

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.30

Not Available

Not Available

NICEATM

2.64e-01

Not Available

Available

ACD/Labs Consensus

1.21

Not Available

Not Available

ACD/Labs

1.27

Not Available

Not Available

OPERA

1.40

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

5.25e-04 (4)

6.08e-04

1.39e-05 to 8.71e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

6.46e-04 mol/L

Not Available

Not Available

NICEATM

1.39e-05 mol/L

Not Available

Available

OPERA

5.71e-04 mol/L

OPERA Model Report

Available

TEST

8.71e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.55 (2)

1.55

1.48 to 1.62

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.48 g/cm^3

Not Available

Not Available

TEST

1.62 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

330 (2)

330

318 to 342

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

342 °C

Not Available

Not Available

TEST

318 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

202 (4)

188

185 to 247

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

247 °C

Not Available

Not Available

NICEATM

190 °C

Not Available

Available

OPERA

185 °C

OPERA Model Report

Available

TEST

186 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

484 (5)

493

326 to 641

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

574 °C

Not Available

Not Available

NICEATM

326 °C

Not Available

Available

ACD/Labs

641 °C

Not Available

Not Available

OPERA

384 °C

OPERA Model Report

Available

TEST

493 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

63.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

63.6 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

4.51e-10 (4)

1.74e-11

3.00e-17 to 1.77e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

7.26e-14 mmHg

Not Available

Available

ACD/Labs

3.00e-17 mmHg

Not Available

Not Available

OPERA

1.77e-09 mmHg

OPERA Model Report

Available

TEST

3.47e-11 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

79.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

79.8 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.43 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.43

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.07e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.07e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.65 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.65

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

96.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

96.6 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

267 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

267 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

38.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

38.3 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

70.2 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.74e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

6.77 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.01e-01 (1)

- - - -

days

Bioconcentration Factor

-

3.10 (3)

-

2.05

-

1.15 to 6.11

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

70.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

70.2 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.74e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.74e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

6.77 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.77 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.01e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.01e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

3.10 (3)

2.05

1.15 to 6.11

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.15

Not Available

Available

OPERA

2.05

OPERA Model Report

Available

TEST

6.11

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Methanone, (4-chlorophenyl)(4-(beta-D-galactopyranosyloxy)phenyl)-, hemihydrate
4-(4-Chlorobenzoyl)phenyl beta-D-galactopyranoside
Methanone, (4-chlorophenyl)[4-(beta-D-galactopyranosyloxy)phenyl]-
83357-01-1 Active CAS-RN
(4-Chlorophenyl)(4-(beta-D-galactopyranosyloxy)phenyl)methanone hemihydrate
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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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