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4-((1,4,8,11-Tetraazacyclotetradec-1-yl)methyl)benzoic acid
107265-48-5 | DTXSID80147987

Searched by CAS-RN: Found 1 result for '107265-48-5'.

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Intrinsic Properties

Molecular Formula: C18H30N4O2

Average Mass: 334.464 g/mol

Monoisotopic Mass: 334.236876 g/mol

Structural Identifiers

IUPAC Name: 4-[(1,4,8,11-Tetraazacyclotetradecan-1-yl)methyl]benzoic acid

SMILES: OC(=O)C1=CC=C(CN2CCCNCCNCCCNCC2)C=C1

InChI String: InChI=1S/C18H30N4O2/c23-18(24)17-5-3-16(4-6-17)15-22-13-2-9-20-11-10-19-7-1-8-21-12-14-22/h3-6,19-21H,1-2,7-15H2,(H,23,24)

InChIKey: GMOGICAFJFPMNS-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/DTXSID80147987 (accessed July 22, 2018), 4-((1,4,8,11-Tetraazacyclotetradec-1-yl)methyl)benzoic acid

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

-

1.18 (5)

-

0.96

-

8.85e-01 to 1.60

-

Water Solubility

-

6.14e-03 (4)

-

4.53e-03

-

1.59e-03 to 1.39e-02

mol/L

Density

-

1.10 (2)

-

1.10

-

1.05 to 1.15

g/cm^3

Flash Point

-

290 (2)

-

290

-

269 to 311

°C

Melting Point

-

199 (4)

-

208

-

135 to 245

°C

Boiling Point

-

432 (5)

-

435

-

335 to 522

°C

Surface Tension

-

37.2 (1)

- - - -

dyn/cm

Vapor Pressure

-

5.56e-10 (4)

-

4.96e-10

-

1.05e-11 to 1.22e-09

mmHg

LogKoa: Octanol-Air

-

9.41 (1)

- - - - -

Henry's Law

-

8.88e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.51 (1)

- - - - -

Molar Refractivity

-

95.8 (1)

- - - -

cm^3

Molar Volume

-

318 (1)

- - - -

cm^3

Polarizability

-

38.0 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.18 (5)

0.96

8.85e-01 to 1.60

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

0.96

Not Available

Not Available

NICEATM

9.18e-01

Not Available

Available

ACD/Labs Consensus

1.51

Not Available

Not Available

ACD/Labs

8.85e-01

Not Available

Not Available

OPERA

1.60

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

6.14e-03 (4)

4.53e-03

1.59e-03 to 1.39e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.51e-03 mol/L

Not Available

Not Available

NICEATM

1.59e-03 mol/L

Not Available

Available

OPERA

5.55e-03 mol/L

OPERA Model Report

Available

TEST

1.39e-02 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.10 (2)

1.10

1.05 to 1.15

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.05 g/cm^3

Not Available

Not Available

TEST

1.15 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

290 (2)

290

269 to 311

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

269 °C

Not Available

Not Available

TEST

311 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

199 (4)

208

135 to 245

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

221 °C

Not Available

Not Available

NICEATM

245 °C

Not Available

Available

OPERA

135 °C

OPERA Model Report

Available

TEST

194 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

432 (5)

435

335 to 522

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

518 °C

Not Available

Not Available

NICEATM

351 °C

Not Available

Available

ACD/Labs

522 °C

Not Available

Not Available

OPERA

335 °C

OPERA Model Report

Available

TEST

435 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

37.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

37.2 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

5.56e-10 (4)

4.96e-10

1.05e-11 to 1.22e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.22e-09 mmHg

Not Available

Available

ACD/Labs

1.05e-11 mmHg

Not Available

Not Available

OPERA

8.91e-10 mmHg

OPERA Model Report

Available

TEST

1.02e-10 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.41 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.41

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

8.88e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.88e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.51 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.51

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

95.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

95.8 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

318 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

318 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

38.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

38.0 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1070 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.74e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.45 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.92e-01 (1)

- - - -

days

Bioconcentration Factor

-

9.77e-01 (3)

-

4.83e-01

-

9.53e-02 to 2.35

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1070 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1070 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.74e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.74e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.45 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.45 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.92e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.92e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

9.77e-01 (3)

4.83e-01

9.53e-02 to 2.35

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

9.53e-02

Not Available

Available

TEST

4.83e-01

TEST Report

Not Available

OPERA

2.35

OPERA Model Report

Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
4-((1,4,8,11-Tetraazacyclotetradec-1-yl)methyl)benzoic acid
4-[(1,4,8,11-Tetraazacyclotetradecan-1-yl)methyl]benzoic acid
Benzoic acid, 4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)-
107265-48-5 Active CAS-RN
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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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