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o-(Chloroacetylcarbamoyl)fumagillol
129298-91-5 | DTXSID0041141

Searched by Approved Name: Found 1 result for 'TNP-470'.

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Intrinsic Properties

Molecular Formula: C19H28ClNO6

Average Mass: 401.88 g/mol

Monoisotopic Mass: 401.160515 g/mol

Structural Identifiers

IUPAC Name: (3R,4S,5S,6R)-5-Methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl (chloroacetyl)carbamate

SMILES: CO[C@@H]1[C@@H](CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C)OC(=O)NC(=O)CCl

InChI String: InChI=1S/C19H28ClNO6/c1-11(2)5-6-13-18(3,27-13)16-15(24-4)12(7-8-19(16)10-25-19)26-17(23)21-14(22)9-20/h5,12-13,15-16H,6-10H2,1-4H3,(H,21,22,23)/t12-,13-,15-,16-,18+,19+/m1/s1

InChIKey: MSHZHSPISPJWHW-PVDLLORBSA-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/DTXSID0041141 (accessed April 24, 2018), o-(Chloroacetylcarbamoyl)fumagillol

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

-

2.49 (4)

-

2.53

-

1.45 to 3.48

-

Water Solubility

-

2.94e-04 (3)

-

2.41e-04

-

1.54e-04 to 4.87e-04

mol/L

Density

-

1.26 (2)

-

1.26

-

1.26 to 1.27

g/cm^3

Flash Point

-

261 (1)

- - - -

°C

Melting Point

-

98.7 (3)

-

98.6

-

88.5 to 109

°C

Boiling Point

-

341 (3)

-

338

-

277 to 407

°C

Surface Tension

-

46.1 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.38e-08 (3)

-

1.07e-08

-

4.53e-11 to 3.08e-08

mmHg

LogKoa: Octanol-Air

-

10.4 (1)

- - - - -

Henry's Law

-

3.92e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.54 (1)

- - - - -

Molar Refractivity

-

99.2 (1)

- - - -

cm^3

Molar Volume

-

318 (1)

- - - -

cm^3

Polarizability

-

39.3 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.49 (4)

2.53

1.45 to 3.48

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.48

Not Available

Available

ACD/Labs Consensus

2.01

Not Available

Not Available

ACD/Labs

1.45

Not Available

Not Available

OPERA

3.04

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.94e-04 (3)

2.41e-04

1.54e-04 to 4.87e-04

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.41e-04 mol/L

Not Available

Available

TEST

1.54e-04 mol/L

TEST Report

Not Available

OPERA

4.87e-04 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.26 (2)

1.26

1.26 to 1.27

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.26 g/cm^3

Not Available

Not Available

TEST

1.27 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

261 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

261 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

98.7 (3)

98.6

88.5 to 109

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

98.6 °C

Not Available

Available

TEST

109 °C

TEST Report

Not Available

OPERA

88.5 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

341 (3)

338

277 to 407

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

338 °C

Not Available

Available

TEST

407 °C

TEST Report

Not Available

OPERA

277 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

46.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

46.1 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.38e-08 (3)

1.07e-08

4.53e-11 to 3.08e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.53e-11 mmHg

Not Available

Available

TEST

1.07e-08 mmHg

TEST Report

Not Available

OPERA

3.08e-08 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.4

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.92e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.92e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.54 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.54

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

99.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

99.2 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

318 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

318 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

39.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

39.3 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

64.5 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

6.40e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.25 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.21 (1)

- - - -

days

Bioconcentration Factor

-

37.3 (3)

-

13.7

-

2.16 to 95.9

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

64.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

64.5 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

6.40e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.40e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.25 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.25 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.21 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.21 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

37.3 (3)

13.7

2.16 to 95.9

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.16

Not Available

Available

TEST

95.9

TEST Report

Not Available

OPERA

13.7

OPERA Model Report

Available

Found 11 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
o-(Chloroacetylcarbamoyl)fumagillol
(3R,4S,5S,6R)-5-Methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl (chloroacetyl)carbamate
Carbamic acid, N-(2-chloroacetyl)-, (3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methyl-2-buten-1-yl)oxiranyl]-1-oxaspiro[2.5]octan-6-yl ester
129298-91-5 Active CAS-RN
TNP_470
NSC 642492
AGM-1470
Agm 1470
DRG-0148
O-chloroacetylcarbamoylfumagillol
TNP 470
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

1833rd highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

3.99e-07

3.80e-05

Ages 12-19

2.97e-07

2.07e-05

Ages 20-65

3.30e-07

2.38e-05

Ages 65+

2.24e-07

1.94e-05

BMI > 30

2.64e-07

1.88e-05

BMI < 30

2.95e-07

2.10e-05

Repro. Age Females

2.80e-07

2.05e-05

Females

2.46e-07

1.49e-05

Males

2.84e-07

1.65e-05

Total

3.21e-07

1.59e-05

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