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Spermidine
124-20-9 | DTXSID4036645

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID4036645'.

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Intrinsic Properties

Molecular Formula: C7H19N3

Average Mass: 145.25 g/mol

Monoisotopic Mass: 145.157898 g/mol

Structural Identifiers

IUPAC Name: N1-(3-Aminopropyl)butane-1,4-diamine

SMILES: NCCCCNCCCN

InChI String: InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2

InChIKey: ATHGHQPFGPMSJY-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/DTXSID4036645 (accessed May 21, 2018), Spermidine

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

-

-0.705 (5)

-

-0.789

-

-1.06 to -0.174

-

Water Solubility

-

1.54 (3)

-

1.66

-

5.93e-02 to 2.90

mol/L

Density

-

9.08e-01 (2)

-

9.08e-01

-

9.06e-01 to 0.91

g/cm^3

Flash Point

-

124 (2)

-

124

-

118 to 129

°C

Melting Point

23.5 (7)

25.6 (4)

23.5

27.5

23.0 to 24.0

-3.96 to 51.3

°C

Boiling Point

156 (4)

242 (5)

129

246

118 to 247

222 to 255

°C

Surface Tension

-

33.5 (2)

-

33.5

-

29.5 to 37.5

dyn/cm

Vapor Pressure

-

9.78e-03 (4)

-

5.11e-03

-

2.01e-03 to 2.69e-02

mmHg

Viscosity

-

5.24 (1)

- - - -

cP

LogKoa: Octanol-Air

-

7.89 (1)

- - - - -

Henry's Law

-

1.41e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.48 (1)

- - - - -

Molar Refractivity

-

45.1 (1)

- - - -

cm^3

Molar Volume

-

160 (1)

- - - -

cm^3

Polarizability

-

17.9 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

-0.705 (5)

-0.789

-1.06 to -0.174

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-0.660

Not Available

Not Available

NICEATM

-0.789

Not Available

Available

ACD/Labs Consensus

-1.06

Not Available

Not Available

ACD/Labs

-0.841

Not Available

Not Available

OPERA

-0.174

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.54 (3)

1.66

5.93e-02 to 2.90

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.66 mol/L

Not Available

Available

TEST

5.93e-02 mol/L

TEST Report

Not Available

OPERA

2.90 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

9.08e-01 (2)

9.08e-01

9.06e-01 to 0.91

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

9.06e-01 g/cm^3

Not Available

Not Available

TEST

0.91 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

124 (2)

124

118 to 129

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

118 °C

Not Available

Not Available

TEST

129 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

23.5 (7)

23.5

23.0 to 24.0

Predicted

25.6 (4)

27.5

-3.96 to 51.3

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

23.5 °C

Jean-Claude Bradley Open Melting Point Dataset

24.0 °C

Oxford University Chemical Safety Data (No longer updated)

23.5 °C

Biosynth

23.0 °C

Alfa Aesar

23.5 °C

Alfa Aesar

23.5 °C

SLI Technologies

23.5 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

51.3 °C

Not Available

Not Available

NICEATM

7.20 °C

Not Available

Available

TEST

47.9 °C

TEST Report

Not Available

OPERA

-3.96 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental

156 (4)

129

118 to 247

Predicted

242 (5)

246

222 to 255

Experimental

Source

Result

Alfa Aesar

129 °C

Alfa Aesar

129 °C

Arkema

247 °C

SLI Technologies

118 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

246 °C

Not Available

Not Available

NICEATM

243 °C

Not Available

Available

ACD/Labs

247 °C

Not Available

Not Available

TEST

255 °C

TEST Report

Not Available

OPERA

222 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

33.5 (2)

33.5

29.5 to 37.5

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

37.5 dyn/cm

Not Available

Not Available

TEST

29.5 dyn/cm

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

9.78e-03 (4)

5.11e-03

2.01e-03 to 2.69e-02

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.32e-03 mmHg

Not Available

Available

ACD/Labs

2.69e-02 mmHg

Not Available

Not Available

TEST

4.90e-03 mmHg

TEST Report

Not Available

OPERA

2.01e-03 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

5.24 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

5.24 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

7.89 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.89

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.41e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.41e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.48 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.48

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

45.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

45.1 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

160 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

160 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

17.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

17.9 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

29.3 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.95e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

6.40 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

8.68e-02 (1)

- - - -

days

Bioconcentration Factor

-

7.54 (3)

-

2.53

-

1.47 to 18.6

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

29.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

29.3 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.95e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.95e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

6.40 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.40 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

8.68e-02 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.68e-02 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

7.54 (3)

2.53

1.47 to 18.6

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

18.6

Not Available

Available

TEST

1.47

TEST Report

Not Available

OPERA

2.53

OPERA Model Report

Available

Found 28 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Spermidine
N1-(3-Aminopropyl)butane-1,4-diamine
1,4-Butanediamine, N1-(3-aminopropyl)-
124-20-9 Active CAS-RN
4-04-00-01300 Beilstein Registry Number
1,4-Butanediamine, N-(3-aminopropyl)-
1,4-Butanediamine, N1-(3-aminopropyl)-
1,5,10-Triazadecane
1,8-Diamino-4-azaoctane
4-Azaoctamethylendiamin
4-azaoctamethylenediamine
4-azaoctametilendiamina
4-Azaoctane-1,8-diamine
N-(3-Aminopropyl)-1,4-butanediamine
N-(3-Aminopropyl)-1,4-diaminobutane
N-(3-Aminopropyl)-4-aminobutylamine
N-(4-Aminobutyl)-1,3-diaminopropane
Spermidin
BRN 1698591
1,4-Diaminobutane, N-(3-aminopropyl)-
EINECS 204-689-0
UNII-U87FK77H25 FDA Registry Number
(4-aminobutyl)(3-aminopropyl)amine
Aminopropylbutandiamine
N-(3-Aminopropyl)-1,4-diamino-butane
N-(3-aminopropyl)butane-1,4-diamine
N-(gamma-Aminopropyl)tetramethylenediamine
SPD
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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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