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N-(3-Acetyl-4-hydroxyphenyl)benzenesulphonamide
94094-58-3 | DTXSID10240516
Searched by CAS-RN: Found 1 result for '94094-58-3'.

Intrinsic Properties
Molecular Formula: C14H13NO4S
Average Mass: 291.32 g/mol
Monoisotopic Mass: 291.056529 g/mol
Structural Identifiers
IUPAC Name: N-(3-Acetyl-4-hydroxyphenyl)benzenesulfonamide
SMILES: CC(=O)C1=C(O)C=CC(NS(=O)(=O)C2=CC=CC=C2)=C1
InChI String: InChI=1S/C14H13NO4S/c1-10(16)13-9-11(7-8-14(13)17)15-20(18,19)12-5-3-2-4-6-12/h2-9,15,17H,1H3
Presence in Lists

Record Information
Citation
U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID10240516 (accessed April 22, 2018), N-(3-Acetyl-4-hydroxyphenyl)benzenesulphonamide
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 |
- |
2.27 (5) |
- |
2.55 |
- |
1.40 to 2.67 |
- |
Water Solubility |
- |
1.10e-03 (4) |
- |
1.06e-03 |
- |
1.59e-04 to 2.14e-03 |
mol/L |
Density |
- |
1.42 (2) |
- |
1.42 |
- |
1.40 to 1.43 |
g/cm^3 |
Flash Point |
- |
263 (2) |
- |
263 |
- |
242 to 284 |
°C |
Melting Point |
- |
189 (4) |
- |
190 |
- |
174 to 201 |
°C |
Boiling Point |
- |
392 (4) |
- |
388 |
- |
316 to 476 |
°C |
Surface Tension |
- |
61.6 (1) |
- | - | - | - |
dyn/cm |
Vapor Pressure |
- |
7.22e-09 (4) |
- |
3.30e-09 |
- |
3.67e-11 to 2.23e-08 |
mmHg |
LogKoa: Octanol-Air |
- |
9.20 (1) |
- | - | - | - | - |
Henry's Law |
- |
1.52e-10 (1) |
- | - | - | - |
atm-m3/mole |
Index of Refraction |
- |
1.64 (1) |
- | - | - | - | - |
Molar Refractivity |
- |
74.8 (1) |
- | - | - | - |
cm^3 |
Molar Volume |
- |
209 (1) |
- | - | - | - |
cm^3 |
Polarizability |
- |
29.7 (1) |
- | - | - | - |
Å^3 |
LogP: Octanol-Water |
|||
---|---|---|---|
Average |
Median |
Range |
|
Experimental | - | - | - |
Predicted |
2.27 (5) |
2.55 |
1.40 to 2.67 |
Predicted | ||||
---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
EPISUITE |
2.61 |
Not Available |
Not Available |
|
NICEATM |
1.40 |
Not Available |
Available |
|
ACD/Labs Consensus |
2.55 |
Not Available |
Not Available |
|
ACD/Labs |
2.67 |
Not Available |
Not Available |
|
OPERA |
2.11 |
OPERA Model Report |
Available |
Water Solubility |
|||
---|---|---|---|
Average |
Median |
Range |
|
Experimental | - | - | - |
Predicted |
1.10e-03 (4) |
1.06e-03 |
1.59e-04 to 2.14e-03 |
Predicted | ||||
---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
EPISUITE |
1.06e-03 mol/L |
Not Available |
Not Available |
|
NICEATM |
2.14e-03 mol/L |
Not Available |
Available |
|
OPERA |
1.05e-03 mol/L |
OPERA Model Report |
Available |
|
TEST |
1.59e-04 mol/L |
TEST Report |
Not Available |
Density |
|||
---|---|---|---|
Average |
Median |
Range |
|
Experimental | - | - | - |
Predicted |
1.42 (2) |
1.42 |
1.40 to 1.43 |
Predicted | ||||
---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
ACD/Labs |
1.40 g/cm^3 |
Not Available |
Not Available |
|
TEST |
1.43 g/cm^3 |
TEST Report |
Not Available |
Flash Point |
|||
---|---|---|---|
Average |
Median |
Range |
|
Experimental | - | - | - |
Predicted |
263 (2) |
263 |
242 to 284 |
Predicted | ||||
---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
ACD/Labs |
242 °C |
Not Available |
Not Available |
|
TEST |
284 °C |
TEST Report |
Not Available |
Melting Point |
|||
---|---|---|---|
Average |
Median |
Range |
|
Experimental | - | - | - |
Predicted |
189 (4) |
190 |
174 to 201 |
Predicted | ||||
---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
EPISUITE |
192 °C |
Not Available |
Not Available |
|
NICEATM |
174 °C |
Not Available |
Available |
|
OPERA |
201 °C |
OPERA Model Report |
Available |
|
TEST |
188 °C |
TEST Report |
Not Available |
Boiling Point |
|||
---|---|---|---|
Average |
Median |
Range |
|
Experimental | - | - | - |
Predicted |
392 (4) |
388 |
316 to 476 |
Surface Tension |
|||
---|---|---|---|
Average |
Median |
Range |
|
Experimental | - | - | - |
Predicted |
61.6 (1) |
- |
- |
Predicted | ||||
---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
ACD/Labs |
61.6 dyn/cm |
Not Available |
Not Available |
Vapor Pressure |
|||
---|---|---|---|
Average |
Median |
Range |
|
Experimental | - | - | - |
Predicted |
7.22e-09 (4) |
3.30e-09 |
3.67e-11 to 2.23e-08 |
Predicted | ||||
---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
NICEATM |
2.23e-08 mmHg |
Not Available |
Available |
|
ACD/Labs |
1.12e-09 mmHg |
Not Available |
Not Available |
|
OPERA |
3.67e-11 mmHg |
OPERA Model Report |
Available |
|
TEST |
5.48e-09 mmHg |
TEST Report |
Not Available |
LogKoa: Octanol-Air |
|||
---|---|---|---|
Average |
Median |
Range |
|
Experimental | - | - | - |
Predicted |
9.20 (1) |
- |
- |
Predicted | ||||
---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
OPERA |
9.20 |
OPERA Model Report |
Available |
Henry's Law |
|||
---|---|---|---|
Average |
Median |
Range |
|
Experimental | - | - | - |
Predicted |
1.52e-10 (1) |
- |
- |
Predicted | ||||
---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
OPERA |
1.52e-10 atm-m3/mole |
OPERA Model Report |
Available |
Index of Refraction |
|||
---|---|---|---|
Average |
Median |
Range |
|
Experimental | - | - | - |
Predicted |
1.64 (1) |
- |
- |
Predicted | ||||
---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
ACD/Labs |
1.64 |
Not Available |
Not Available |
Molar Refractivity |
|||
---|---|---|---|
Average |
Median |
Range |
|
Experimental | - | - | - |
Predicted |
74.8 (1) |
- |
- |
Predicted | ||||
---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
ACD/Labs |
74.8 cm^3 |
Not Available |
Not Available |
Molar Volume |
|||
---|---|---|---|
Average |
Median |
Range |
|
Experimental | - | - | - |
Predicted |
209 (1) |
- |
- |
Predicted | ||||
---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
ACD/Labs |
209 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. |
- |
163 (1) |
- | - | - | - |
L/kg |
Atmos. Hydroxylation Rate |
- |
1.80e-11 (1) |
- | - | - | - |
cm3/molecule*sec |
Biodeg. Half-Life |
- |
3.34 (1) |
- | - | - | - |
days |
Fish Biotrans. Half-Life (Km) |
- |
2.04e-01 (1) |
- | - | - | - |
days |
Bioconcentration Factor |
- |
470 (3) |
- |
3.20 |
- |
1.93 to 1400 |
- |
Soil Adsorp. Coeff. |
|||
---|---|---|---|
Average |
Median |
Range |
|
Experimental | - | - | - |
Predicted |
163 (1) |
- |
- |
Predicted | ||||
---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
OPERA |
163 L/kg |
OPERA Model Report |
Available |
Atmos. Hydroxylation Rate |
|||
---|---|---|---|
Average |
Median |
Range |
|
Experimental | - | - | - |
Predicted |
1.80e-11 (1) |
- |
- |
Predicted | ||||
---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
OPERA |
1.80e-11 cm3/molecule*sec |
OPERA Model Report |
Available |
Biodeg. Half-Life |
|||
---|---|---|---|
Average |
Median |
Range |
|
Experimental | - | - | - |
Predicted |
3.34 (1) |
- |
- |
Predicted | ||||
---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
OPERA |
3.34 days |
OPERA Model Report |
Available |
Fish Biotrans. Half-Life (Km) |
|||
---|---|---|---|
Average |
Median |
Range |
|
Experimental | - | - | - |
Predicted |
2.04e-01 (1) |
- |
- |
Predicted | ||||
---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
OPERA |
2.04e-01 days |
OPERA Model Report |
Available |
Bioconcentration Factor |
|||
---|---|---|---|
Average |
Median |
Range |
|
Experimental | - | - | - |
Predicted |
470 (3) |
3.20 |
1.93 to 1400 |
Predicted | ||||
---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
NICEATM |
1400 |
Not Available |
Available |
|
OPERA |
1.93 |
OPERA Model Report |
Available |
|
TEST |
3.20 |
TEST Report |
Not Available |

Found 5 synonyms
- Legend:
- Valid Synonyms
- Good Synonyms
- Other Synonyms
N-(3-Acetyl-4-hydroxyphenyl)benzenesulphonamide |
N-(3-Acetyl-4-hydroxyphenyl)benzenesulfonamide |
Benzenesulfonamide, N-(3-acetyl-4-hydroxyphenyl)- |
94094-58-3 Active CAS-RN |
EINECS 302-161-5 |




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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Searched with a similarity threshold of 0.8
Executive Summary
