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N-Deacetyl-N-formylcolchicine
7411-12-3 | DTXSID80225057

Searched by CAS-RN: Found 1 result for '7411-12-3'.

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Intrinsic Properties

Molecular Formula: C21H23NO6

Average Mass: 385.416 g/mol

Monoisotopic Mass: 385.152537 g/mol

Structural Identifiers

IUPAC Name: N-[(7S)-1,2,3,10-Tetramethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]formamide

SMILES: COC1=C(OC)C(OC)=C2C(CC[C@H](NC=O)C3=CC(=O)C(OC)=CC=C23)=C1

InChI String: InChI=1S/C21H23NO6/c1-25-17-8-6-13-14(10-16(17)24)15(22-11-23)7-5-12-9-18(26-2)20(27-3)21(28-4)19(12)13/h6,8-11,15H,5,7H2,1-4H3,(H,22,23)/t15-/m0/s1

InChIKey: HDSXDWASQCHADG-HNNXBMFYSA-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/DTXSID80225057 (accessed April 22, 2018), N-Deacetyl-N-formylcolchicine

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

-

1.28 (5)

-

1.17

-

1.04 to 1.72

-

Water Solubility

-

7.02e-03 (4)

-

1.03e-03

-

5.56e-04 to 2.55e-02

mol/L

Density

-

1.27 (2)

-

1.27

-

1.26 to 1.28

g/cm^3

Flash Point

-

328 (2)

-

328

-

269 to 387

°C

Melting Point

-

179 (4)

-

166

-

146 to 237

°C

Boiling Point

-

505 (5)

-

519

-

302 to 716

°C

Surface Tension

-

52.1 (1)

- - - -

dyn/cm

Vapor Pressure

-

2.84e-09 (4)

-

2.17e-10

-

0.0 to 1.09e-08

mmHg

LogKoa: Octanol-Air

-

10.3 (1)

- - - - -

Henry's Law

-

7.96e-12 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.59 (1)

- - - - -

Molar Refractivity

-

102 (1)

- - - -

cm^3

Molar Volume

-

302 (1)

- - - -

cm^3

Polarizability

-

40.5 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.28 (5)

1.17

1.04 to 1.72

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.41

Not Available

Not Available

NICEATM

1.04

Not Available

Available

ACD/Labs Consensus

1.17

Not Available

Not Available

ACD/Labs

1.72

Not Available

Not Available

OPERA

1.08

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

7.02e-03 (4)

1.03e-03

5.56e-04 to 2.55e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

6.15e-04 mol/L

Not Available

Not Available

NICEATM

1.45e-03 mol/L

Not Available

Available

OPERA

2.55e-02 mol/L

OPERA Model Report

Available

TEST

5.56e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.27 (2)

1.27

1.26 to 1.28

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.28 g/cm^3

Not Available

Not Available

TEST

1.26 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

328 (2)

328

269 to 387

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

387 °C

Not Available

Not Available

TEST

269 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

179 (4)

166

146 to 237

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

237 °C

Not Available

Not Available

NICEATM

168 °C

Not Available

Available

OPERA

164 °C

OPERA Model Report

Available

TEST

146 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

505 (5)

519

302 to 716

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

552 °C

Not Available

Not Available

NICEATM

302 °C

Not Available

Available

ACD/Labs

716 °C

Not Available

Not Available

OPERA

436 °C

OPERA Model Report

Available

TEST

519 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

52.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

52.1 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.84e-09 (4)

2.17e-10

0.0 to 1.09e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.09e-08 mmHg

Not Available

Available

ACD/Labs

0.0 mmHg

Not Available

Not Available

OPERA

2.29e-10 mmHg

OPERA Model Report

Available

TEST

2.04e-10 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.3

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

7.96e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.96e-12 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

102 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

102 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

302 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

302 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

40.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

40.5 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

303 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

3.22e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

7.83 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

6.93e-01 (1)

- - - -

days

Bioconcentration Factor

-

6.92 (2)

-

6.92

-

9.15e-02 to 13.8

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

303 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

303 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

3.22e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.22e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

7.83 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.83 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

6.93e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.93e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

6.92 (2)

6.92

9.15e-02 to 13.8

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

9.15e-02

Not Available

Available

OPERA

13.8

OPERA Model Report

Available

Found 12 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
N-Deacetyl-N-formylcolchicine
N-[(7S)-1,2,3,10-Tetramethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]formamide
Formamide, N-[(7S)-5,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo[a]heptalen-7-yl]-
7411-12-3 Active CAS-RN
4-14-00-00942 Beilstein Registry Number
BRN 2824080
Formamide, N-(5,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo(a)heptalen-7-yl)-, (S)-
N-Formyldeacetylcolchicine
N-Formyldesacetylcolchicine
Formyldescaetylcolchicine, N-
Gloriosine
NSC 403142
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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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