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ECC
2386-87-0 | DTXSID2027466

Searched by Approved Name: Found 1 result for 'UT-632'.

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Intrinsic Properties

Molecular Formula: C14H20O4

Average Mass: 252.31 g/mol

Monoisotopic Mass: 252.136159 g/mol

Structural Identifiers

IUPAC Name: (7-Oxabicyclo[4.1.0]heptan-3-yl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

SMILES: O=C(OCC1CCC2OC2C1)C1CCC2OC2C1

InChI String: InChI=1S/C14H20O4/c15-14(9-2-4-11-13(6-9)18-11)16-7-8-1-3-10-12(5-8)17-10/h8-13H,1-7H2

InChIKey: YXALYBMHAYZKAP-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/DTXSID2027466 (accessed April 24, 2018), ECC

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

-

1.83 (5)

-

1.78

-

1.23 to 2.37

-

Water Solubility

-

1.38e-03 (4)

-

8.92e-04

-

7.29e-04 to 3.02e-03

mol/L

Density

-

1.22 (2)

-

1.22

-

1.21 to 1.22

g/cm^3

Flash Point

-

164 (2)

-

164

-

160 to 168

°C

Melting Point

-37.0 (2)

26.0 (4)

-37.0

10.9

-37.0

-9.45 to 91.7

°C

Boiling Point

-

323 (5)

-

322

-

277 to 363

°C

Surface Tension

-

42.6 (1)

- - - -

dyn/cm

Vapor Pressure

-

6.66e-04 (4)

-

9.52e-05

-

1.80e-05 to 2.46e-03

mmHg

LogKoa: Octanol-Air

-

7.55 (1)

- - - - -

Henry's Law

-

1.86e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.53 (1)

- - - - -

Molar Refractivity

-

63.6 (1)

- - - -

cm^3

Molar Volume

-

206 (1)

- - - -

cm^3

Polarizability

-

25.2 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.83 (5)

1.78

1.23 to 2.37

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.37

Not Available

Not Available

NICEATM

1.23

Not Available

Available

ACD/Labs Consensus

1.70

Not Available

Not Available

ACD/Labs

1.78

Not Available

Not Available

OPERA

2.09

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.38e-03 (4)

8.92e-04

7.29e-04 to 3.02e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

8.59e-04 mol/L

Not Available

Not Available

NICEATM

7.29e-04 mol/L

Not Available

Available

TEST

9.25e-04 mol/L

TEST Report

Not Available

OPERA

3.02e-03 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.22 (2)

1.22

1.21 to 1.22

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.22 g/cm^3

Not Available

Not Available

TEST

1.21 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

164 (2)

164

160 to 168

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

160 °C

Not Available

Not Available

TEST

168 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

-37.0 (2)

-37.0

-37.0

Predicted

26.0 (4)

10.9

-9.45 to 91.7

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

-37.0 °C

PhysPropNCCT

-37.0 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

91.7 °C

Not Available

Not Available

NICEATM

-9.45 °C

Not Available

Available

TEST

21.9 °C

TEST Report

Not Available

OPERA

-0.176 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

323 (5)

322

277 to 363

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

322 °C

Not Available

Not Available

NICEATM

363 °C

Not Available

Available

ACD/Labs

363 °C

Not Available

Not Available

TEST

277 °C

TEST Report

Not Available

OPERA

291 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

42.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

42.6 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

6.66e-04 (4)

9.52e-05

1.80e-05 to 2.46e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.46e-03 mmHg

Not Available

Available

ACD/Labs

1.80e-05 mmHg

Not Available

Not Available

TEST

1.63e-04 mmHg

TEST Report

Not Available

OPERA

2.72e-05 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

7.55 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.55

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.86e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.86e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.53 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.53

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

63.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

63.6 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

206 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

206 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

25.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

25.2 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

115 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.66e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.71 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

3.29e-01 (1)

- - - -

days

Bioconcentration Factor

-

11.1 (2)

-

11.1

-

3.59 to 18.6

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

115 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

115 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.66e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.66e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.71 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.71 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

3.29e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.29e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

11.1 (2)

11.1

3.59 to 18.6

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

18.6

Not Available

Available

OPERA

3.59

OPERA Model Report

Available

Found 16 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
ECC
(7-Oxabicyclo[4.1.0]heptan-3-yl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
7-Oxabicyclo[4.1.0]heptane-3-carboxylic acid, 7-oxabicyclo[4.1.0]hept-3-ylmethyl ester
2386-87-0 Active CAS-RN
3,4-Epoxycyclohexylmethyl 3,4-epoxycyclohexanecarboxylate
7-Oxabicyclo[4.1.0]heptane-3-carboxylic acid, 7-oxabicyclo[4.1.0]hept-3-ylmethyl ester
BRN 1381750
Chissonox 221 monomer
EINECS 219-207-4
3,4-Epoxycyclohexanecarboxylic acid (3,4-epoxycyclohexylmethyl) ester
3,4-Epoxycyclohexanemethyl 3,4-epoxycyclohexanecarboxylate
3,4-Epoxycyclohexylmethyl 3,4-epoxycyclohexane carboxylate
3,4-Epoxycyclohexylmethyl-3,4-epoxycyclohexanecarboxylate
UNII-S224DEL3P4 FDA Registry Number
UT-632
37042-87-8 Deleted CAS-RN
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

6086th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

1.44e-07

1.70e-05

Ages 12-19

9.24e-08

1.04e-05

Ages 20-65

6.76e-08

7.87e-06

Ages 65+

6.94e-08

9.51e-06

BMI > 30

5.65e-08

8.68e-06

BMI < 30

8.29e-08

1.02e-05

Repro. Age Females

7.04e-08

8.61e-06

Females

6.79e-08

6.12e-06

Males

5.58e-08

8.10e-06

Total

9.05e-08

1.13e-05

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Executive Summary

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