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PS 5
67007-79-8 | DTXSID70217204

Searched by CAS-RN: Found 1 result for '67007-79-8'.

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Intrinsic Properties

Molecular Formula: C13H18N2O4S

Average Mass: 298.36 g/mol

Monoisotopic Mass: 298.098728 g/mol

Structural Identifiers

IUPAC Name: (5R,6R)-3-[(2-Acetamidoethyl)sulfanyl]-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

SMILES: CC[C@@H]1[C@H]2CC(SCCNC(C)=O)=C(N2C1=O)C(O)=O

InChI String: InChI=1S/C13H18N2O4S/c1-3-8-9-6-10(20-5-4-14-7(2)16)11(13(18)19)15(9)12(8)17/h8-9H,3-6H2,1-2H3,(H,14,16)(H,18,19)/t8-,9-/m1/s1

InChIKey: MHSNTZYKSLYGOM-RKDXNWHRSA-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/DTXSID70217204 (accessed June 19, 2018), PS 5

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

-

9.31e-02 (5)

-

0.03

-

-1.58 to 2.18

-

Water Solubility

-

1.10e-02 (4)

-

5.57e-03

-

1.93e-03 to 3.10e-02

mol/L

Density

-

1.40 (2)

-

1.40

-

1.38 to 1.42

g/cm^3

Flash Point

-

318 (2)

-

318

-

301 to 334

°C

Melting Point

-

177 (4)

-

167

-

147 to 226

°C

Boiling Point

-

426 (5)

-

436

-

289 to 574

°C

Surface Tension

-

61.7 (1)

- - - -

dyn/cm

Thermal Conductivity

-

164 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

1.98e-10 (4)

-

1.64e-10

-

1.19e-14 to 4.61e-10

mmHg

LogKoa: Octanol-Air

-

9.35 (1)

- - - - -

Henry's Law

-

3.67e-11 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.61 (1)

- - - - -

Molar Refractivity

-

75.0 (1)

- - - -

cm^3

Molar Volume

-

217 (1)

- - - -

cm^3

Polarizability

-

29.7 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

9.31e-02 (5)

0.03

-1.58 to 2.18

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

0.03

Not Available

Not Available

NICEATM

1.01e-01

Not Available

Available

ACD/Labs Consensus

-0.266

Not Available

Not Available

ACD/Labs

-1.58

Not Available

Not Available

OPERA

2.18

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.10e-02 (4)

5.57e-03

1.93e-03 to 3.10e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.93e-03 mol/L

Not Available

Not Available

NICEATM

8.27e-03 mol/L

Not Available

Available

OPERA

3.10e-02 mol/L

OPERA Model Report

Available

TEST

2.86e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.40 (2)

1.40

1.38 to 1.42

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.38 g/cm^3

Not Available

Not Available

TEST

1.42 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

318 (2)

318

301 to 334

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

301 °C

Not Available

Not Available

TEST

334 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

177 (4)

167

147 to 226

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

226 °C

Not Available

Not Available

NICEATM

147 °C

Not Available

Available

OPERA

160 °C

OPERA Model Report

Available

TEST

174 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

426 (5)

436

289 to 574

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

530 °C

Not Available

Not Available

NICEATM

301 °C

Not Available

Available

ACD/Labs

574 °C

Not Available

Not Available

OPERA

289 °C

OPERA Model Report

Available

TEST

436 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

61.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

61.7 dyn/cm

Not Available

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

164 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

164 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.98e-10 (4)

1.64e-10

1.19e-14 to 4.61e-10

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.84e-11 mmHg

Not Available

Available

ACD/Labs

1.19e-14 mmHg

Not Available

Not Available

OPERA

3.11e-10 mmHg

OPERA Model Report

Available

TEST

4.61e-10 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.35 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.35

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.67e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.67e-11 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.61 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.61

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

75.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

75.0 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

217 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

217 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

29.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

29.7 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

426 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.08e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.33 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

4.05e-01 (1)

- - - -

days

Bioconcentration Factor

-

9.37e-01 (3)

-

1.87e-01

-

1.68e-01 to 2.46

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

426 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

426 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.08e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.08e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.33 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.33 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

4.05e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.05e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

9.37e-01 (3)

1.87e-01

1.68e-01 to 2.46

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.68e-01

Not Available

Available

OPERA

2.46

OPERA Model Report

Available

TEST

1.87e-01

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
PS 5
(5R,6R)-3-[(2-Acetamidoethyl)sulfanyl]-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 3-[[2-(acetylamino)ethyl]thio]-6-ethyl-7-oxo-, (5R,6R)-
67007-79-8 Active CAS-RN
3-(2-Acetamidoethyl)thio-6-ethyl-7-oxo-1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid
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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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