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ICRF-159
21416-67-1 | DTXSID0020733

Searched by Approved Name: Found 1 result for 'ICRF-159'.

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Intrinsic Properties

Molecular Formula: C11H16N4O4

Average Mass: 268.273 g/mol

Monoisotopic Mass: 268.117155 g/mol

Structural Identifiers

IUPAC Name: 4,4'-(Propane-1,2-diyl)di(piperazine-2,6-dione)

SMILES: CC(CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1

InChI String: InChI=1S/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)

InChIKey: BMKDZUISNHGIBY-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/DTXSID0020733 (accessed July 21, 2018), ICRF-159

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

-

-1.53 (5)

-

-1.35

-

-3.56 to -0.374

-

Water Solubility

-

6.07e-02 (3)

-

8.39e-02

-

6.79e-03 to 9.14e-02

mol/L

Density

-

1.33 (2)

-

1.33

-

1.32 to 1.33

g/cm^3

Flash Point

-

280 (2)

-

280

-

275 to 285

°C

Melting Point

238 (1)

242 (4)

-

229

238

213 to 300

°C

Boiling Point

-

450 (5)

-

430

-

255 to 686

°C

Surface Tension

-

51.6 (1)

- - - -

dyn/cm

Vapor Pressure

-

5.25e-10 (4)

-

3.57e-10

-

2.22e-11 to 1.36e-09

mmHg

LogKoa: Octanol-Air

-

9.40 (1)

- - - - -

Henry's Law

-

9.06e-11 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.54 (1)

- - - - -

Molar Refractivity

-

63.1 (1)

- - - -

cm^3

Molar Volume

-

201 (1)

- - - -

cm^3

Polarizability

-

25.0 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

-1.53 (5)

-1.35

-3.56 to -0.374

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-3.56

Not Available

Not Available

NICEATM

-1.54

Not Available

Available

ACD/Labs Consensus

-0.833

Not Available

Not Available

ACD/Labs

-0.374

Not Available

Not Available

OPERA

-1.35

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

6.07e-02 (3)

8.39e-02

6.79e-03 to 9.14e-02

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

8.39e-02 mol/L

Not Available

Available

TEST

9.14e-02 mol/L

TEST Report

Not Available

OPERA

6.79e-03 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.33 (2)

1.33

1.32 to 1.33

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.33 g/cm^3

Not Available

Not Available

TEST

1.32 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

280 (2)

280

275 to 285

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

275 °C

Not Available

Not Available

TEST

285 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

238 (1)

-

238

Predicted

242 (4)

229

213 to 300

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

238 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

300 °C

Not Available

Not Available

NICEATM

220 °C

Not Available

Available

TEST

213 °C

TEST Report

Not Available

OPERA

237 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

450 (5)

430

255 to 686

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

686 °C

Not Available

Not Available

NICEATM

348 °C

Not Available

Available

ACD/Labs

532 °C

Not Available

Not Available

TEST

430 °C

TEST Report

Not Available

OPERA

255 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

51.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

51.6 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

5.25e-10 (4)

3.57e-10

2.22e-11 to 1.36e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.36e-09 mmHg

Not Available

Available

ACD/Labs

2.22e-11 mmHg

Not Available

Not Available

TEST

1.12e-10 mmHg

TEST Report

Not Available

OPERA

6.02e-10 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.40 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.40

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

9.06e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.06e-11 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

63.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

63.1 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

201 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

201 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

25.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

25.0 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

45.2 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.06e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

5.70 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

4.68e-01 (1)

- - - -

days

Bioconcentration Factor

-

8.01e-01 (3)

-

7.01e-01

-

2.80e-01 to 1.42

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

45.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

45.2 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.06e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.06e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

5.70 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.70 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

4.68e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.68e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

8.01e-01 (3)

7.01e-01

2.80e-01 to 1.42

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

7.01e-01

Not Available

Available

TEST

2.80e-01

TEST Report

Not Available

OPERA

1.42

OPERA Model Report

Available

Found 24 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
ICRF-159
4,4'-(Propane-1,2-diyl)di(piperazine-2,6-dione)
2,6-Piperazinedione, 4,4'-(1-methyl-1,2-ethanediyl)bis-
21416-67-1 Active CAS-RN
BRN 0821182
EINECS 244-379-2
4,4'-Propylenebis(2,6-piperazinedione)
Troxozone
NSC 129943
1,2-Bis(3,5-dioxo-1-piperazinyl)propane
(+-)-1,2-Bis(3,5-dioxopiperazin-1-yl)propane
Razoxana
Razoxanum
Propylenediazmintetraessigsaeure-diimid
(+-)-4.4'-Propylenedi-2,6-piperazindion
UNII-5AR83PR647 FDA Registry Number
NCI-C01627
Razoxin
(+,-)-1,2-Bis(3,5-dioxopiperazine-1-yl)propane
razoxane
21416-87-5 Deleted CAS-RN
35259-82-6 Deleted CAS-RN
78673-26-4 Deleted CAS-RN
83713-23-9 Deleted CAS-RN
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

4127th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

2.61e-07

2.13e-05

Ages 12-19

2.27e-07

1.21e-05

Ages 20-65

1.53e-07

1.76e-05

Ages 65+

1.46e-07

8.70e-06

BMI > 30

1.56e-07

1.27e-05

BMI < 30

1.89e-07

1.55e-05

Repro. Age Females

1.98e-07

1.36e-05

Females

1.81e-07

1.58e-05

Males

1.75e-07

1.10e-05

Total

1.67e-07

1.21e-05

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Executive Summary

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