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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

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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

InChIKey: RHTBRALULSRRQX-UHFFFAOYSA-N

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Structural Skeleton Full Structure

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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

Predicted
Source	Result	Calculation Details	QMRF
EPISUITE	455 °C	Not Available	Not Available
NICEATM	320 °C	Not Available	Available
ACD/Labs	476 °C	Not Available	Not Available
OPERA	316 °C	OPERA Model Report	Available

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

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Valid Synonyms
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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.

ToxCast: Summary
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Executive Summary

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Mass	Relative Abundance

N-(3-Acetyl-4-hydroxyphenyl)benzenesulphonamide
94094-58-3 | DTXSID10240516

Intrinsic Properties

Structural Identifiers

Presence in Lists

Record Information

Quality Control Notes

Found 5 synonyms

National Health and Nutrition Examination Survey (NHANES) Inferences

Exposure Predictions

Chemical Activity Summary

Predictions

Assay

Assay Details

PubChem Biological Activities

PubChem Articles

PubChem Patents

Searched with a similarity threshold of 0.8

Executive Summary

Chemistry Dashboard

N-(3-Acetyl-4-hydroxyphenyl)benzenesulphonamide 94094-58-3 | DTXSID10240516

Intrinsic Properties

Structural Identifiers

Linked Substances

Presence in Lists

Record Information

Quality Control Notes

Found 5 synonyms

National Health and Nutrition Examination Survey (NHANES) Inferences

Exposure Predictions

Chemical Activity Summary

Predictions

Assay

Assay Details

PubChem Biological Activities

PubChem Articles

PubChem Patents

Searched with a similarity threshold of 0.8

Executive Summary

N-(3-Acetyl-4-hydroxyphenyl)benzenesulphonamide
94094-58-3 | DTXSID10240516