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Nocardamin
26605-16-3 | DTXSID00181161

Searched by Approved Name: Found 1 result for 'Nocardamin'.

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Intrinsic Properties

Molecular Formula: C27H48N6O9

Average Mass: 600.714 g/mol

Monoisotopic Mass: 600.348277 g/mol

Structural Identifiers

IUPAC Name: 1,12,23-Trihydroxy-1,6,12,17,23,28-hexaazacyclotritriacontane-2,5,13,16,24,27-hexone

SMILES: ON1CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC1=O

InChI String: InChI=1S/C27H48N6O9/c34-22-10-14-26(38)32(41)20-8-3-6-18-30-24(36)12-15-27(39)33(42)21-9-2-5-17-29-23(35)11-13-25(37)31(40)19-7-1-4-16-28-22/h40-42H,1-21H2,(H,28,34)(H,29,35)(H,30,36)

InChIKey: NHKCCADZVLTPPO-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/DTXSID00181161 (accessed April 24, 2018), Nocardamin

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

-

-1.53 (5)

-

-1.06

-

-5.42 to 1.44

-

Water Solubility

-

6.25e-03 (4)

-

2.86e-03

-

5.80e-05 to 1.92e-02

mol/L

Density

-

1.60 (1)

- - - -

g/cm^3

Flash Point

-

462 (1)

- - - -

°C

Melting Point

-

255 (4)

-

252

-

166 to 350

°C

Boiling Point

-

623 (3)

-

412

-

322 to 1140

°C

Vapor Pressure

-

1.74e-09 (2)

-

1.74e-09

-

2.43e-16 to 3.48e-09

mmHg

LogKoa: Octanol-Air

-

9.56 (1)

- - - - -

Henry's Law

-

2.17e-11 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

-1.53 (5)

-1.06

-5.42 to 1.44

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-2.71

Not Available

Not Available

NICEATM

8.47e-02

Not Available

Available

ACD/Labs Consensus

-1.06

Not Available

Not Available

ACD/Labs

-5.42

Not Available

Not Available

OPERA

1.44

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

6.25e-03 (4)

2.86e-03

5.80e-05 to 1.92e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.69e-03 mol/L

Not Available

Not Available

NICEATM

5.80e-05 mol/L

Not Available

Available

OPERA

3.04e-03 mol/L

OPERA Model Report

Available

TEST

1.92e-02 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.60 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.60 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

462 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

462 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

255 (4)

252

166 to 350

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

350 °C

Not Available

Not Available

NICEATM

177 °C

Not Available

Available

OPERA

166 °C

OPERA Model Report

Available

TEST

327 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

623 (3)

412

322 to 1140

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1140 °C

Not Available

Not Available

NICEATM

412 °C

Not Available

Available

OPERA

322 °C

OPERA Model Report

Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.74e-09 (2)

1.74e-09

2.43e-16 to 3.48e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.43e-16 mmHg

Not Available

Available

OPERA

3.48e-09 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.56 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.56

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.17e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.17e-11 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

15300 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.04e-10 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.55 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.30e-01 (1)

- - - -

days

Bioconcentration Factor

-

34.6 (2)

-

34.6

-

4.52 to 64.7

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

15300 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

15300 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.04e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.04e-10 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.55 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.55 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.30e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.30e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

34.6 (2)

34.6

4.52 to 64.7

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

64.7

Not Available

Available

OPERA

4.52

OPERA Model Report

Available

Found 9 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Nocardamin
1,12,23-Trihydroxy-1,6,12,17,23,28-hexaazacyclotritriacontane-2,5,13,16,24,27-hexone
1,6,12,17,23,28-Hexaazacyclotritriacontane-2,5,13,16,24,27-hexone, 1,12,23-trihydroxy-
26605-16-3 Active CAS-RN
UNII-Q645668975 FDA Registry Number
1,6,12,17,23,28-Hexaazacyclotritriacontane-2,5,13,16,24,27-hexone, 1,12,23-trihydroxy-
deferrioxamine E
nocardamine
desferrioxamine E
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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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