Success!
Failed to copy.
Acetamide, 2-amino-N-(2-benzoyl-4-chlorophenyl)-
5504-71-2 | DTXSID50203589
Searched by CAS-RN: Found 1 result for '5504-71-2'.
Acetamide, 2-amino-N-(2-benzoyl-4-chlorophenyl)-
Intrinsic Properties
Molecular Formula: C15H13ClN2O2
Average Mass: 288.73 g/mol
Monoisotopic Mass: 288.066555 g/mol
Structural Identifiers
IUPAC Name: N-(2-Benzoyl-4-chlorophenyl)glycinamide
SMILES: NCC(=O)NC1=C(C=C(Cl)C=C1)C(=O)C1=CC=CC=C1
InChI String: InChI=1S/C15H13ClN2O2/c16-11-6-7-13(18-14(19)9-17)12(8-11)15(20)10-4-2-1-3-5-10/h1-8H,9,17H2,(H,18,19)
Presence in Lists
Record Information
Citation
U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID50203589 (accessed July 21, 2018), Acetamide, 2-amino-N-(2-benzoyl-4-chlorophenyl)-
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
Quality Control Notes
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 |
- |
2.40 (5) |
- |
2.59 |
- |
1.67 to 2.90 |
- |
Water Solubility |
- |
1.55e-04 (4) |
- |
1.56e-04 |
- |
2.86e-06 to 3.06e-04 |
mol/L |
Density |
- |
1.34 (1) |
- | - | - | - |
g/cm^3 |
Flash Point |
- |
264 (2) |
- |
264 |
- |
244 to 284 |
°C |
Melting Point |
- |
187 (4) |
- |
186 |
- |
174 to 200 |
°C |
Boiling Point |
- |
430 (5) |
- |
438 |
- |
343 to 546 |
°C |
Vapor Pressure |
- |
9.36e-11 (4) |
- |
5.79e-11 |
- |
5.83e-12 to 2.53e-10 |
mmHg |
Viscosity |
- |
85.1 (1) |
- | - | - | - |
cP |
LogKoa: Octanol-Air |
- |
9.39 (1) |
- | - | - | - | - |
Henry's Law |
- |
1.68e-10 (1) |
- | - | - | - |
atm-m3/mole |
|
LogP: Octanol-Water |
|||
|---|---|---|---|
Average |
Median |
Range |
|
| Experimental | - | - | - |
| Predicted |
2.40 (5) |
2.59 |
1.67 to 2.90 |
| Predicted | ||||
|---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
|
EPISUITE |
2.59 |
Not Available |
Not Available |
|
|
NICEATM |
1.67 |
Not Available |
Available |
|
|
ACD/Labs Consensus |
2.12 |
Not Available |
Not Available |
|
|
ACD/Labs |
2.74 |
Not Available |
Not Available |
|
|
OPERA |
2.90 |
OPERA Model Report |
Available |
|
|
Water Solubility |
|||
|---|---|---|---|
Average |
Median |
Range |
|
| Experimental | - | - | - |
| Predicted |
1.55e-04 (4) |
1.56e-04 |
2.86e-06 to 3.06e-04 |
| Predicted | ||||
|---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
|
EPISUITE |
3.06e-04 mol/L |
Not Available |
Not Available |
|
|
NICEATM |
2.87e-04 mol/L |
Not Available |
Available |
|
|
OPERA |
2.43e-05 mol/L |
OPERA Model Report |
Available |
|
|
TEST |
2.86e-06 mol/L |
TEST Report |
Not Available |
|
|
Density |
|||
|---|---|---|---|
Average |
Median |
Range |
|
| Experimental | - | - | - |
| Predicted |
1.34 (1) |
- |
- |
| Predicted | ||||
|---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
|
TEST |
1.34 g/cm^3 |
TEST Report |
Not Available |
|
|
Flash Point |
|||
|---|---|---|---|
Average |
Median |
Range |
|
| Experimental | - | - | - |
| Predicted |
264 (2) |
264 |
244 to 284 |
| Predicted | ||||
|---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
|
ACD/Labs |
284 °C |
Not Available |
Not Available |
|
|
TEST |
244 °C |
TEST Report |
Not Available |
|
|
Melting Point |
|||
|---|---|---|---|
Average |
Median |
Range |
|
| Experimental | - | - | - |
| Predicted |
187 (4) |
186 |
174 to 200 |
| Predicted | ||||
|---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
|
EPISUITE |
200 °C |
Not Available |
Not Available |
|
|
NICEATM |
174 °C |
Not Available |
Available |
|
|
OPERA |
182 °C |
OPERA Model Report |
Available |
|
|
TEST |
190 °C |
TEST Report |
Not Available |
|
|
Boiling Point |
|||
|---|---|---|---|
Average |
Median |
Range |
|
| Experimental | - | - | - |
| Predicted |
430 (5) |
438 |
343 to 546 |
| Predicted | ||||
|---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
|
EPISUITE |
474 °C |
Not Available |
Not Available |
|
|
NICEATM |
348 °C |
Not Available |
Available |
|
|
ACD/Labs |
546 °C |
Not Available |
Not Available |
|
|
OPERA |
343 °C |
OPERA Model Report |
Available |
|
|
TEST |
438 °C |
TEST Report |
Not Available |
|
|
Vapor Pressure |
|||
|---|---|---|---|
Average |
Median |
Range |
|
| Experimental | - | - | - |
| Predicted |
9.36e-11 (4) |
5.79e-11 |
5.83e-12 to 2.53e-10 |
| Predicted | ||||
|---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
|
NICEATM |
2.42e-11 mmHg |
Not Available |
Available |
|
|
ACD/Labs |
5.83e-12 mmHg |
Not Available |
Not Available |
|
|
OPERA |
2.53e-10 mmHg |
OPERA Model Report |
Available |
|
|
TEST |
9.16e-11 mmHg |
TEST Report |
Not Available |
|
|
Viscosity |
|||
|---|---|---|---|
Average |
Median |
Range |
|
| Experimental | - | - | - |
| Predicted |
85.1 (1) |
- |
- |
| Predicted | ||||
|---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
|
TEST |
85.1 cP |
TEST Report |
Not Available |
|
|
LogKoa: Octanol-Air |
|||
|---|---|---|---|
Average |
Median |
Range |
|
| Experimental | - | - | - |
| Predicted |
9.39 (1) |
- |
- |
| Predicted | ||||
|---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
|
OPERA |
9.39 |
OPERA Model Report |
Available |
|
|
Henry's Law |
|||
|---|---|---|---|
Average |
Median |
Range |
|
| Experimental | - | - | - |
| Predicted |
1.68e-10 (1) |
- |
- |
| Predicted | ||||
|---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
|
OPERA |
1.68e-10 atm-m3/mole |
OPERA Model Report |
Available |
|
|
Property |
Average |
Median |
Range |
Unit |
|||
|---|---|---|---|---|---|---|---|
|
Experimental |
Predicted |
Experimental |
Predicted |
Experimental |
Predicted |
||
Soil Adsorp. Coeff. |
- |
475 (1) |
- | - | - | - |
L/kg |
Atmos. Hydroxylation Rate |
- |
1.78e-11 (1) |
- | - | - | - |
cm3/molecule*sec |
Biodeg. Half-Life |
- |
4.14 (1) |
- | - | - | - |
days |
Fish Biotrans. Half-Life (Km) |
- |
6.93e-01 (1) |
- | - | - | - |
days |
Bioconcentration Factor |
- |
34.4 (3) |
- |
12.0 |
- |
9.38 to 81.9 |
- |
|
Soil Adsorp. Coeff. |
|||
|---|---|---|---|
Average |
Median |
Range |
|
| Experimental | - | - | - |
| Predicted |
475 (1) |
- |
- |
| Predicted | ||||
|---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
|
OPERA |
475 L/kg |
OPERA Model Report |
Available |
|
|
Atmos. Hydroxylation Rate |
|||
|---|---|---|---|
Average |
Median |
Range |
|
| Experimental | - | - | - |
| Predicted |
1.78e-11 (1) |
- |
- |
| Predicted | ||||
|---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
|
OPERA |
1.78e-11 cm3/molecule*sec |
OPERA Model Report |
Available |
|
|
Biodeg. Half-Life |
|||
|---|---|---|---|
Average |
Median |
Range |
|
| Experimental | - | - | - |
| Predicted |
4.14 (1) |
- |
- |
| Predicted | ||||
|---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
|
OPERA |
4.14 days |
OPERA Model Report |
Available |
|
|
Fish Biotrans. Half-Life (Km) |
|||
|---|---|---|---|
Average |
Median |
Range |
|
| Experimental | - | - | - |
| Predicted |
6.93e-01 (1) |
- |
- |
| Predicted | ||||
|---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
|
OPERA |
6.93e-01 days |
OPERA Model Report |
Available |
|
|
Bioconcentration Factor |
|||
|---|---|---|---|
Average |
Median |
Range |
|
| Experimental | - | - | - |
| Predicted |
34.4 (3) |
12.0 |
9.38 to 81.9 |
| Predicted | ||||
|---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
|
NICEATM |
9.38 |
Not Available |
Available |
|
|
OPERA |
81.9 |
OPERA Model Report |
Available |
|
|
TEST |
12.0 |
TEST Report |
Not Available |
|
Found 4 synonyms
- Legend:
- Valid Synonyms
- Good Synonyms
- Other Synonyms
| Acetamide, 2-amino-N-(2-benzoyl-4-chlorophenyl)- |
| N-(2-Benzoyl-4-chlorophenyl)glycinamide |
| 5504-71-2 Active CAS-RN |
| 2-Amino-N-(2-benzoyl-4-chlorophenyl)acetamide |
National Health and Nutrition Examination Survey (NHANES) Inferences
There is no exposure monitoring data available.
Exposure Predictions
There is no exposure data available.
PubChem Articles
PubChem Patents
Searched with a similarity threshold of 0.8
Executive Summary