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Chlorotrianisene
569-57-3 | DTXSID1021299

Searched by CAS-RN: Found 1 result for '569-57-3'.

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Intrinsic Properties

Molecular Formula: C23H21ClO3

Average Mass: 380.87 g/mol

Monoisotopic Mass: 380.117922 g/mol

Structural Identifiers

IUPAC Name: 1,1',1''-(2-Chloroethene-1,1,2-triyl)tris(4-methoxybenzene)

SMILES: COC1=CC=C(C=C1)C(Cl)=C(C1=CC=C(OC)C=C1)C1=CC=C(OC)C=C1

InChI String: InChI=1S/C23H21ClO3/c1-25-19-10-4-16(5-11-19)22(17-6-12-20(26-2)13-7-17)23(24)18-8-14-21(27-3)15-9-18/h4-15H,1-3H3

InChIKey: BFPSDSIWYFKGBC-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/DTXSID1021299 (accessed June 21, 2018), Chlorotrianisene

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

No Quality Control Notes.

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

5.80 (5)

-

6.15

-

3.93 to 6.99

-

Water Solubility

-

4.92e-06 (4)

-

3.41e-06

-

5.14e-08 to 1.28e-05

mol/L

Density

-

1.16 (2)

-

1.16

-

1.15 to 1.17

g/cm^3

Flash Point

-

196 (2)

-

196

-

164 to 227

°C

Melting Point

115 (2)

128 (4)

115

116

115

102 to 177

°C

Boiling Point

-

445 (5)

-

461

-

362 to 514

°C

Surface Tension

-

41.2 (1)

- - - -

dyn/cm

Vapor Pressure

-

7.94e-08 (4)

-

5.61e-09

-

3.57e-10 to 3.06e-07

mmHg

LogKoa: Octanol-Air

-

11.7 (1)

- - - - -

Henry's Law

-

4.16e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.59 (1)

- - - - -

Molar Refractivity

-

110 (1)

- - - -

cm^3

Molar Volume

-

326 (1)

- - - -

cm^3

Polarizability

-

43.7 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

5.80 (5)

6.15

3.93 to 6.99

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

6.22

Not Available

Not Available

NICEATM

3.93

Not Available

Available

ACD/Labs Consensus

6.15

Not Available

Not Available

ACD/Labs

6.99

Not Available

Not Available

OPERA

5.73

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

4.92e-06 (4)

3.41e-06

5.14e-08 to 1.28e-05

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.14e-08 mol/L

Not Available

Not Available

NICEATM

1.28e-05 mol/L

Not Available

Available

TEST

1.82e-06 mol/L

TEST Report

Not Available

OPERA

5.01e-06 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.16 (2)

1.16

1.15 to 1.17

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.17 g/cm^3

Not Available

Not Available

TEST

1.15 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

196 (2)

196

164 to 227

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

164 °C

Not Available

Not Available

TEST

227 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

115 (2)

115

115

Predicted

128 (4)

116

102 to 177

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

115 °C

PhysPropNCCT

115 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

177 °C

Not Available

Not Available

NICEATM

126 °C

Not Available

Available

TEST

107 °C

TEST Report

Not Available

OPERA

102 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

445 (5)

461

362 to 514

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

464 °C

Not Available

Not Available

NICEATM

362 °C

Not Available

Available

ACD/Labs

514 °C

Not Available

Not Available

TEST

461 °C

TEST Report

Not Available

OPERA

427 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

41.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

41.2 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

7.94e-08 (4)

5.61e-09

3.57e-10 to 3.06e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.06e-07 mmHg

Not Available

Available

ACD/Labs

3.57e-10 mmHg

Not Available

Not Available

TEST

7.89e-09 mmHg

TEST Report

Not Available

OPERA

3.33e-09 mmHg

OPERA Model Report

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

4.16e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.16e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.59 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.59

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

110 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

110 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

326 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

326 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

43.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

43.7 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

31300 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.23e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

5.76 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.55 (1)

- - - -

days

Bioconcentration Factor

-

581 (3)

-

694

-

324 to 723

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

31300 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

31300 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.23e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.23e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

5.76 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.76 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.55 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.55 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

581 (3)

694

324 to 723

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

694

Not Available

Available

TEST

324

TEST Report

Not Available

OPERA

723

OPERA Model Report

Available

Found 40 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Chlorotrianisene
1,1',1''-(2-Chloroethene-1,1,2-triyl)tris(4-methoxybenzene)
Benzene, 1,1',1''-(2-chloro-2-ethenyl-1-ylidene)tris[4-methoxy-
569-57-3 Active CAS-RN
Tace
4-06-00-07650 Beilstein Registry Number
Benzene, 1,1',1''-(1-chloro-1-ethenyl-2-ylidene)tris[4-methoxy-
Anisene
Chlorotris(p-methoxyphenyl)ethylene
Chlortrianisen
Chlortrianizen
Clorestrolo
clorotrianiseno
Clorotrisin
Ethylene, chlorotris(p-methoxyphenyl)-
Hormonisene
Khlortrianizen
Merbentul
NSC 10108
Trianisylchloroethylene
Tri-p-anisylchloroethylene
Tris(p-methoxyphenyl)chloroethylene
BRN 1891845
Chloortrianisestrol
1,1',1''-(1-Chloro-1-ethenyl-2-ylidene)-tris(4-methoxybenzene)
Chlorotrisin
Chlortrianisene
Chlortrianisenum
EINECS 209-318-6
NSC-10108
Tace-Fn
Triagen
Chlorotrianisenum
Clorotrianisene
UNII-6V5034L121 FDA Registry Number
Chlorestrolo
Chlorotrianisine
Chlorotrianizen
Chlortrianisestrol
Chlortrianisoestrolum
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

2691st highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

4.16e-07

2.75e-05

Ages 12-19

3.45e-07

1.70e-05

Ages 20-65

2.79e-07

2.67e-05

Ages 65+

2.66e-07

1.95e-05

BMI > 30

2.71e-07

1.80e-05

BMI < 30

2.98e-07

2.47e-05

Repro. Age Females

2.65e-07

2.14e-05

Females

2.42e-07

2.18e-05

Males

2.35e-07

1.37e-05

Total

2.50e-07

2.87e-05

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