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BQ 928
166735-10-0 | DTXSID50168169

Searched by CAS-RN: Found 1 result for '166735-10-0'.

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Intrinsic Properties

Molecular Formula: C30H42BrN5O5

Average Mass: 632.6 g/mol

Monoisotopic Mass: 631.236932 g/mol

Structural Identifiers

IUPAC Name: 2-Bromo-N-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-L-tryptophyl-N-[(2S)-2-amino-2-cyclopropylacetyl]-L-norleucine

SMILES: CCCC[C@H](N(C(=O)[C@@H](N)C1CC1)C(=O)[C@H](CC1=C(Br)NC2=CC=CC=C12)NC(=O)N1[C@@H](C)CCC[C@H]1C)C(O)=O

InChI String: InChI=1S/C30H42BrN5O5/c1-4-5-13-24(29(39)40)36(28(38)25(32)19-14-15-19)27(37)23(34-30(41)35-17(2)9-8-10-18(35)3)16-21-20-11-6-7-12-22(20)33-26(21)31/h6-7,11-12,17-19,23-25,33H,4-5,8-10,13-16,32H2,1-3H3,(H,34,41)(H,39,40)/t17-,18+,23-,24-,25-/m0/s1

InChIKey: DNMXWWIEJAFXLJ-YBGNPTCXSA-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/DTXSID50168169 (accessed June 19, 2018), BQ 928

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

-

4.15 (5)

-

5.12

-

1.39 to 6.29

-

Water Solubility

-

1.51e-03 (4)

-

1.13e-05

-

3.59e-09 to 6.01e-03

mol/L

Density

-

1.43 (2)

-

1.43

-

1.38 to 1.48

g/cm^3

Flash Point

-

492 (2)

-

492

-

468 to 516

°C

Melting Point

-

240 (4)

-

218

-

174 to 350

°C

Boiling Point

-

620 (5)

-

735

-

308 to 880

°C

Surface Tension

-

60.0 (1)

- - - -

dyn/cm

Vapor Pressure

-

2.63e-10 (4)

-

1.00e-15

-

0.0 to 1.05e-09

mmHg

LogKoa: Octanol-Air

-

9.53 (1)

- - - - -

Henry's Law

-

2.04e-11 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.61 (1)

- - - - -

Molar Refractivity

-

160 (1)

- - - -

cm^3

Molar Volume

-

460 (1)

- - - -

cm^3

Polarizability

-

63.5 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.15 (5)

5.12

1.39 to 6.29

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.43

Not Available

Not Available

NICEATM

1.39

Not Available

Available

ACD/Labs Consensus

5.12

Not Available

Not Available

ACD/Labs

6.29

Not Available

Not Available

OPERA

2.53

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.51e-03 (4)

1.13e-05

3.59e-09 to 6.01e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.59e-09 mol/L

Not Available

Not Available

NICEATM

1.07e-05 mol/L

Not Available

Available

OPERA

6.01e-03 mol/L

OPERA Model Report

Available

TEST

1.18e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.43 (2)

1.43

1.38 to 1.48

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.38 g/cm^3

Not Available

Not Available

TEST

1.48 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

492 (2)

492

468 to 516

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

468 °C

Not Available

Not Available

TEST

516 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

240 (4)

218

174 to 350

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

350 °C

Not Available

Not Available

NICEATM

174 °C

Not Available

Available

TEST

258 °C

TEST Report

Not Available

OPERA

178 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

620 (5)

735

308 to 880

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

880 °C

Not Available

Not Available

NICEATM

308 °C

Not Available

Available

ACD/Labs

851 °C

Not Available

Not Available

TEST

735 °C

TEST Report

Not Available

OPERA

328 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

60.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

60.0 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.63e-10 (4)

1.00e-15

0.0 to 1.05e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.00e-15 mmHg

Not Available

Available

ACD/Labs

0.0 mmHg

Not Available

Not Available

TEST

8.39e-19 mmHg

TEST Report

Not Available

OPERA

1.05e-09 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.53 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.53

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.04e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.04e-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

160 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

160 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

460 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

460 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

63.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

63.5 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

40500 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.03e-10 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.09 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

3.54e-01 (1)

- - - -

days

Bioconcentration Factor

-

92.2 (3)

-

4.55

-

1.06 to 271

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

40500 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

40500 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.03e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.03e-10 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.09 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

3.54e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.54e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

92.2 (3)

4.55

1.06 to 271

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

271

Not Available

Available

TEST

1.06

TEST Report

Not Available

OPERA

4.55

OPERA Model Report

Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
BQ 928
2-Bromo-N-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-L-tryptophyl-N-[(2S)-2-amino-2-cyclopropylacetyl]-L-norleucine
L-Norleucine, 2-bromo-N-[[(2R,6S)-2,6-dimethyl-1-piperidinyl]carbonyl]-L-tryptophyl-N-[(2S)-2-amino-2-cyclopropylacetyl]-
166735-10-0 Active CAS-RN
N-cis-2,6-Dimethylpiperidinocarbonyl-2-cyclopropylglycyl-2-bromotryptophanyl-norleucine
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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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