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Propidium
36015-30-2 | DTXSID20189583

Searched by CAS-RN: Found 1 result for '36015-30-2'.

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Intrinsic Properties

Molecular Formula: C27H34N4

Average Mass: 414.596 g/mol

Monoisotopic Mass: 414.277250 g/mol

Structural Identifiers

IUPAC Name: 3,8-Diamino-5-{3-[diethyl(methyl)azaniumyl]propyl}-6-phenylphenanthridin-5-ium

SMILES: CC[N+](C)(CC)CCC[N+]1=C2C=C(N)C=CC2=C2C=CC(N)=CC2=C1C1=CC=CC=C1

InChI String: InChI=1S/C27H33N4/c1-4-31(3,5-2)17-9-16-30-26-19-22(29)13-15-24(26)23-14-12-21(28)18-25(23)27(30)20-10-7-6-8-11-20/h6-8,10-15,18-19,29H,4-5,9,16-17,28H2,1-3H3/q+1/p+1

InChIKey: ZDWVWKDAWBGPDN-UHFFFAOYSA-O

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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/DTXSID20189583 (accessed July 23, 2018), Propidium

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

-

1.93 (3)

-

0.23

-

-0.651 to 6.20

-

Water Solubility

-

9.95e-05 (3)

-

5.66e-06

-

4.51e-06 to 2.88e-04

mol/L

Melting Point

-

259 (3)

-

225

-

215 to 339

°C

Boiling Point

-

495 (3)

-

384

-

332 to 770

°C

Vapor Pressure

-

1.57e-09 (2)

-

1.57e-09

-

7.86e-12 to 3.13e-09

mmHg

LogKoa: Octanol-Air

-

9.66 (1)

- - - - -

Henry's Law

-

1.85e-07 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.93 (3)

0.23

-0.651 to 6.20

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

0.23

Not Available

Not Available

NICEATM

-0.651

Not Available

Available

OPERA

6.20

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

9.95e-05 (3)

5.66e-06

4.51e-06 to 2.88e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.88e-04 mol/L

Not Available

Not Available

NICEATM

4.51e-06 mol/L

Not Available

Available

OPERA

5.66e-06 mol/L

OPERA Model Report

Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

259 (3)

225

215 to 339

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

339 °C

Not Available

Not Available

NICEATM

215 °C

Not Available

Available

OPERA

225 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

495 (3)

384

332 to 770

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

770 °C

Not Available

Not Available

NICEATM

332 °C

Not Available

Available

OPERA

384 °C

OPERA Model Report

Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.57e-09 (2)

1.57e-09

7.86e-12 to 3.13e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

7.86e-12 mmHg

Not Available

Available

OPERA

3.13e-09 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.66 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.66

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.85e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.85e-07 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

75200 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.89e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

59.0 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

6.32e-01 (1)

- - - -

days

Bioconcentration Factor

-

234 (2)

-

234

-

6.12 to 463

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

75200 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

75200 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.89e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.89e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

59.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

59.0 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

6.32e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.32e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

234 (2)

234

6.12 to 463

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.12

Not Available

Available

OPERA

463

OPERA Model Report

Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Propidium
3,8-Diamino-5-{3-[diethyl(methyl)azaniumyl]propyl}-6-phenylphenanthridin-5-ium
Phenanthridinium, 3,8-diamino-5-[3-(diethylmethylammonio)propyl]-6-phenyl-
36015-30-2 Active CAS-RN
UNII-74NX23J96Y FDA Registry Number
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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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