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4,4-Dimethylpiperidinium chloride
38646-68-3 | DTXSID10191958

Searched by CAS-RN: Found 1 result for '38646-68-3'.

Intrinsic Properties

Molecular Formula: C₇H₁₆ClN

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Average Mass: 149.66 g/mol

Monoisotopic Mass: 149.097127 g/mol

Structural Identifiers

IUPAC Name: 4,4-Dimethylpiperidine--hydrogen chloride (1/1)

SMILES: Cl.CC1(C)CCNCC1

InChI String: InChI=1S/C7H15N.ClH/c1-7(2)3-5-8-6-4-7;/h8H,3-6H2,1-2H3;1H

InChIKey: HQQCRVHZMQHQOA-UHFFFAOYSA-N

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Structural Skeleton Full Structure

Presence in Lists

Record Information

Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID10191958 (accessed April 22, 2018), 4,4-Dimethylpiperidinium chloride

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	-	1.68 (4)	-	1.77	-	1.22 to 1.97	-
Water Solubility	-	3.69e-01 (3)	-	3.24e-01	-	7.52e-02 to 7.08e-01	mol/L
Density	-	8.29e-01 (1)	-	-	-	-	g/cm^3
Flash Point	-	31.0 (2)	-	31.0	-	24.9 to 37.2	°C
Melting Point	-	62.9 (3)	-	1.16	-	-21.8 to 209	°C
Boiling Point	-	140 (4)	-	140	-	133 to 145	°C
Surface Tension	-	26.5 (1)	-	-	-	-	dyn/cm
Thermal Conductivity	-	134 (1)	-	-	-	-	mW/(m*K)
Vapor Pressure	-	7.15 (4)	-	5.93	-	1.22 to 15.5	mmHg
Viscosity	-	2.86 (1)	-	-	-	-	cP
LogKoa: Octanol-Air	-	4.79 (1)	-	-	-	-	-
Henry's Law	-	1.06e-05 (1)	-	-	-	-	atm-m3/mole

LogP: Octanol-Water
	Average	Median	Range
Experimental	-	-	-
Predicted	1.68 (4)	1.77	1.22 to 1.97

Predicted
Source	Result	Calculation Details	QMRF
NICEATM	1.22	Not Available	Available
ACD/Labs Consensus	1.75	Not Available	Not Available
ACD/Labs	1.97	Not Available	Not Available
OPERA	1.79	OPERA Model Report	Available

Water Solubility
	Average	Median	Range
Experimental	-	-	-
Predicted	3.69e-01 (3)	3.24e-01	7.52e-02 to 7.08e-01

Predicted
Source	Result	Calculation Details	QMRF
NICEATM	7.08e-01 mol/L	Not Available	Available
OPERA	3.24e-01 mol/L	OPERA Model Report	Available
TEST	7.52e-02 mol/L	TEST Report	Not Available

Density
	Average	Median	Range
Experimental	-	-	-
Predicted	8.29e-01 (1)	-	-

Predicted
Source	Result	Calculation Details	QMRF
TEST	8.29e-01 g/cm^3	TEST Report	Not Available

Flash Point
	Average	Median	Range
Experimental	-	-	-
Predicted	31.0 (2)	31.0	24.9 to 37.2

Predicted
Source	Result	Calculation Details	QMRF
ACD/Labs	24.9 °C	Not Available	Not Available
TEST	37.2 °C	TEST Report	Not Available

Melting Point
	Average	Median	Range
Experimental	-	-	-
Predicted	62.9 (3)	1.16	-21.8 to 209

Predicted
Source	Result	Calculation Details	QMRF
NICEATM	-21.8 °C	Not Available	Available
OPERA	209 °C	OPERA Model Report	Available
TEST	1.16 °C	TEST Report	Not Available

Boiling Point
	Average	Median	Range
Experimental	-	-	-
Predicted	140 (4)	140	133 to 145

Predicted
Source	Result	Calculation Details	QMRF
NICEATM	133 °C	Not Available	Available
ACD/Labs	145 °C	Not Available	Not Available
OPERA	139 °C	OPERA Model Report	Available
TEST	141 °C	TEST Report	Not Available

Surface Tension
	Average	Median	Range
Experimental	-	-	-
Predicted	26.5 (1)	-	-

Predicted
Source	Result	Calculation Details	QMRF
TEST	26.5 dyn/cm	TEST Report	Not Available

Thermal Conductivity
	Average	Median	Range
Experimental	-	-	-
Predicted	134 (1)	-	-

Predicted
Source	Result	Calculation Details	QMRF
TEST	134 mW/(m*K)	TEST Report	Not Available

Vapor Pressure
	Average	Median	Range
Experimental	-	-	-
Predicted	7.15 (4)	5.93	1.22 to 15.5

Predicted
Source	Result	Calculation Details	QMRF
NICEATM	7.02 mmHg	Not Available	Available
ACD/Labs	4.85 mmHg	Not Available	Not Available
OPERA	15.5 mmHg	OPERA Model Report	Available
TEST	1.22 mmHg	TEST Report	Not Available

Viscosity
	Average	Median	Range
Experimental	-	-	-
Predicted	2.86 (1)	-	-

Predicted
Source	Result	Calculation Details	QMRF
TEST	2.86 cP	TEST Report	Not Available

LogKoa: Octanol-Air
	Average	Median	Range
Experimental	-	-	-
Predicted	4.79 (1)	-	-

Predicted
Source	Result	Calculation Details	QMRF
OPERA	4.79	OPERA Model Report	Available

Henry's Law
	Average	Median	Range
Experimental	-	-	-
Predicted	1.06e-05 (1)	-	-

Predicted
Source	Result	Calculation Details	QMRF
OPERA	1.06e-05 atm-m3/mole	OPERA Model Report	Available

Property	Average		Median		Range		Unit
	Experimental	Predicted	Experimental	Predicted	Experimental	Predicted
Soil Adsorp. Coeff.	-	158 (1)	-	-	-	-	L/kg
Atmos. Hydroxylation Rate	-	1.06e-11 (1)	-	-	-	-	cm3/molecule*sec
Biodeg. Half-Life	-	10.6 (1)	-	-	-	-	days
Fish Biotrans. Half-Life (Km)	-	1.58e-01 (1)	-	-	-	-	days
Bioconcentration Factor	-	6.41 (3)	-	8.85	-	1.14 to 9.23	-

Soil Adsorp. Coeff.
	Average	Median	Range
Experimental	-	-	-
Predicted	158 (1)	-	-

Predicted
Source	Result	Calculation Details	QMRF
OPERA	158 L/kg	OPERA Model Report	Available

Atmos. Hydroxylation Rate
	Average	Median	Range
Experimental	-	-	-
Predicted	1.06e-11 (1)	-	-

Predicted
Source	Result	Calculation Details	QMRF
OPERA	1.06e-11 cm3/molecule*sec	OPERA Model Report	Available

Biodeg. Half-Life
	Average	Median	Range
Experimental	-	-	-
Predicted	10.6 (1)	-	-

Predicted
Source	Result	Calculation Details	QMRF
OPERA	10.6 days	OPERA Model Report	Available

Fish Biotrans. Half-Life (Km)
	Average	Median	Range
Experimental	-	-	-
Predicted	1.58e-01 (1)	-	-

Predicted
Source	Result	Calculation Details	QMRF
OPERA	1.58e-01 days	OPERA Model Report	Available

Bioconcentration Factor
	Average	Median	Range
Experimental	-	-	-
Predicted	6.41 (3)	8.85	1.14 to 9.23

Predicted
Source	Result	Calculation Details	QMRF
NICEATM	1.14	Not Available	Available
OPERA	9.23	OPERA Model Report	Available
TEST	8.85	TEST Report	Not Available

Found 5 synonyms

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Valid Synonyms
Good Synonyms
Other Synonyms

4,4-Dimethylpiperidinium chloride

4,4-Dimethylpiperidine--hydrogen chloride (1/1)

Piperidine, 4,4-dimethyl-, hydrochloride (1:1)

38646-68-3 Active CAS-RN

EINECS 254-058-9

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
PubChem

PubChem Biological Activities

PubChem Articles

PubChem Patents

Searched with a similarity threshold of 0.8

Executive Summary

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Mass	Relative Abundance

4,4-Dimethylpiperidinium chloride
38646-68-3 | DTXSID10191958

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

4,4-Dimethylpiperidinium chloride 38646-68-3 | DTXSID10191958

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

4,4-Dimethylpiperidinium chloride
38646-68-3 | DTXSID10191958