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Zik 1392
81742-16-7 | DTXSID10231308

Searched by CAS-RN: Found 1 result for '81742-16-7'.

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Intrinsic Properties

Molecular Formula: C24H23BrClNO9

Average Mass: 584.8 g/mol

Monoisotopic Mass: 583.024472 g/mol

Structural Identifiers

IUPAC Name: 5-Bromo-N-(4-chlorophenyl)-2-[(2,3,4-tri-O-acetyl-beta-D-xylopyranosyl)oxy]benzamide

SMILES: CC(=O)O[C@@H]1CO[C@@H](OC2=C(C=C(Br)C=C2)C(=O)NC2=CC=C(Cl)C=C2)[C@H](OC(C)=O)[C@H]1OC(C)=O

InChI String: InChI=1S/C24H23BrClNO9/c1-12(28)33-20-11-32-24(22(35-14(3)30)21(20)34-13(2)29)36-19-9-4-15(25)10-18(19)23(31)27-17-7-5-16(26)6-8-17/h4-10,20-22,24H,11H2,1-3H3,(H,27,31)/t20-,21+,22-,24+/m1/s1

InChIKey: BTHNVHDYRQZPHU-GBAAUQCPSA-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/DTXSID10231308 (accessed June 21, 2018), Zik 1392

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

-

3.51 (5)

-

3.74

-

2.36 to 4.76

-

Water Solubility

-

1.71e-06 (4)

-

8.72e-07

-

2.20e-07 to 4.86e-06

mol/L

Density

-

1.57 (2)

-

1.57

-

1.55 to 1.58

g/cm^3

Flash Point

-

316 (2)

-

316

-

310 to 322

°C

Melting Point

-

181 (4)

-

152

-

142 to 278

°C

Boiling Point

-

508 (5)

-

574

-

308 to 639

°C

Surface Tension

-

61.5 (1)

- - - -

dyn/cm

Vapor Pressure

-

7.34e-11 (4)

-

5.49e-11

-

8.10e-14 to 1.84e-10

mmHg

LogKoa: Octanol-Air

-

10.2 (1)

- - - - -

Henry's Law

-

1.22e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.61 (1)

- - - - -

Molar Refractivity

-

130 (1)

- - - -

cm^3

Molar Volume

-

378 (1)

- - - -

cm^3

Polarizability

-

51.6 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.51 (5)

3.74

2.36 to 4.76

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.74

Not Available

Not Available

NICEATM

2.89

Not Available

Available

ACD/Labs Consensus

3.81

Not Available

Not Available

ACD/Labs

4.76

Not Available

Not Available

OPERA

2.36

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.71e-06 (4)

8.72e-07

2.20e-07 to 4.86e-06

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.20e-07 mol/L

Not Available

Not Available

NICEATM

1.12e-06 mol/L

Not Available

Available

OPERA

6.27e-07 mol/L

OPERA Model Report

Available

TEST

4.86e-06 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.57 (2)

1.57

1.55 to 1.58

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.55 g/cm^3

Not Available

Not Available

TEST

1.58 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

316 (2)

316

310 to 322

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

310 °C

Not Available

Not Available

TEST

322 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

181 (4)

152

142 to 278

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

278 °C

Not Available

Not Available

NICEATM

155 °C

Not Available

Available

OPERA

148 °C

OPERA Model Report

Available

TEST

142 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

508 (5)

574

308 to 639

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

639 °C

Not Available

Not Available

NICEATM

308 °C

Not Available

Available

ACD/Labs

588 °C

Not Available

Not Available

OPERA

430 °C

OPERA Model Report

Available

TEST

574 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

61.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

61.5 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

7.34e-11 (4)

5.49e-11

8.10e-14 to 1.84e-10

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.62e-12 mmHg

Not Available

Available

ACD/Labs

8.10e-14 mmHg

Not Available

Not Available

OPERA

1.08e-10 mmHg

OPERA Model Report

Available

TEST

1.84e-10 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.2

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.22e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.22e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.61 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.61

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

130 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

130 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

378 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

378 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

51.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

51.6 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

35600 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

4.07e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.90 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

4.93 (1)

- - - -

days

Bioconcentration Factor

-

33.2 (3)

-

10.6

-

8.59 to 80.4

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

35600 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

35600 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

4.07e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.07e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.90 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.90 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

4.93 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.93 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

33.2 (3)

10.6

8.59 to 80.4

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

80.4

Not Available

Available

OPERA

10.6

OPERA Model Report

Available

TEST

8.59

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Zik 1392
5-Bromo-N-(4-chlorophenyl)-2-[(2,3,4-tri-O-acetyl-beta-D-xylopyranosyl)oxy]benzamide
Benzamide, 5-bromo-N-(4-chlorophenyl)-2-[(2,3,4-tri-O-acetyl-beta-D-xylopyranosyl)oxy]-
81742-16-7 Active CAS-RN
5-Bromosalicyl-4'-chloroanilide O-beta-D-xylopyranoside triacetate
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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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