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Isosafrole-n-octyl sulfoxide

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Name

Isosafrole-n-octyl sulfoxide

EINECS
CAS No. 120-62-7 Density
Solubility negligible

Stability

    Stable. Combustible. Incompatible with strong oxidizing agents.Reacts violently with perchloric acid.

Toxicology

    Harmful if swallowed. Experimental carcinogen, tumorigen, teratogen.

Melting Point
Formula C18H28 O3 S Boiling Point
Molecular Weight 324.52 Flash Point
Transport Information Appearance light yellow viscous oil
Safety Moderately toxic by ingestion. Slightly toxic by skin contact. Questionable carcinogen with experimental carcinogenic, tumorigenic, and teratogenic data. Reacts violently with HClO4. An insecticide. Mutation data reported. When heated to decomposition it emits highly toxic fumes of SOx. Risk Codes
Molecular Structure Molecular Structure of 120-62-7 (1,3-Benzodioxole,5-[2-(octylsulfinyl)propyl]-) Hazard Symbols
Synonyms

Benzene,1,2-(methylenedioxy)-4-[2-(octylsulfinyl)propyl]- (6CI,8CI);1,2-(Methylenedioxy)-4-[2-(octylsulfinyl)propyl]benzene;1-Methyl-2-(3,4-methylenedioxyphenyl)ethyl octyl sulfoxide;5-[2-(Octylsulfinyl)propyl]-1,3-benzodioxole; Isosafrole octyl sulfoxide; NSC8400; Piperonyl sulfoxide; Piperonyl sulfoxide (insecticide); Sulfox-cide;Sulfoxide; Sulfoxide (synergist); Sulfoxyl; Sulphoxide

 

Chemistry

IUPAC:  5-(2-Octylsulfinylpropyl)-1,3-benzodioxole
 Isosafrole-n-octyl sulfoxide with CAS NO.of 120-62-7 is also called for Piperonyl sulfoxide ; Sulfoxide ; 1,2-(Methylenedioxy)-4-(2-(octylsulfinyl)propyl)benzene ; 1,2-Methoxylenedioxy-4-(2-(octylsulfinyl)propyl)-benzene ; 1,3-Benzodioxole, 5-(2-(octylsulfinyl)propyl)- ; 1-(2,3-Methylendioxyfenyl)-2-(oktylsufinyl)propan ; 1-Methyl-2-(3,4-methylenedioxyphenyl)ethyl octyl sulfoxide ; 2-(1,3-Benzodioxol-5-yl)ethyl octyl sulfoxide ; 5-(2-(Octylsulfinyl)propyl)-1,3-benzodioxole ; AI3-16634 ; Benzene, 1,2-(methylenedioxy)-4-(2-(octylsulfinyl)propyl)- ; CCRIS 523 ; Caswell No. 615 ; EINECS 204-412-3 ; ENT 16,634 ; EPA Pesticide Chemical Code 057101 ; HSDB 1746 ; Isofrol-n-octyl sulfoxide ; Isosafrole n-octylsulfoxide ; Isosafrole, octyl sulfoxide ; NCI-C02824 ; NSC 8400 ; Piperonyl sulfoxide ; Sulfocide and so on.
CAS: 120-62-7
Molecular Formula: C18H28O3S
Molecular Weight: 324.48
EINECS: 204-412-3
ACD/LogP: 4.80 
ACD/LogD (pH 5.5): 4.8 
ACD/LogD (pH 7.4): 4.8 
ACD/BCF (pH 5.5): 2597.4 
ACD/BCF (pH 7.4): 2597.4 
ACD/KOC (pH 5.5): 9676.58 
ACD/KOC (pH 7.4): 9676.58 
H bond acceptors: 3 
H bond donors: 0 
Freely Rotating Bonds: 10
Heavy Atom Count: 22
Formal Charge: 0
Complexity: 334
Isotope Atom Count: 0
Defined Atom StereoCenter Count: 0
Undefined Atom StereoCenter Count: 2
Defined Bond StereoCenter Count: 0
Undefined Bond StereoCenter Count: 0
Covalently-Bonded Unit Count: 1
Index of Refraction: 1.546 
Molar Refractivity: 92.48 cm3 
Molar Volume: 291.8 cm
Surface Tension: 47.3 dyne/cm 
Density: 1.111 g/cm3 
Flash Point: 247.3°C 
Enthalpy of Vaporization: 72.21 kJ/mol 
Boiling Point: 485.2°C at 760 mmHg 
Vapour Pressure: 4.24E-09 mmHg at 25°C 
The appearance of  Isosafrole-n-octyl sulfoxide (CAS NO.120-62-7) is light yellow viscous oil and insoluble in water.
The molecular structure of  Isosafrole-n-octyl sulfoxide with CAS NO.of 120-62-7:
 

Uses

 Isosafrole-n-octyl sulfoxide (CAS NO.120-62-7) is used as insecticide.

Toxicity Data With Reference

1.    

mma-mus:lyms 2500 µg/L

    MUREAV    Mutation Research. 196 (1988),61.
2.    

scu-mus TDLo:90 mg/kg(6-14D preg):TER

    NTIS**    National Technical Information Service. (Springfield, VA 22161) (Formerly U.S. Clearinghouse for Scientific and Technical Information) PB223-160 .
3.    

orl-mus TDLo:31 g/kg/2Y-C:CAR

    NCITR*    National Cancer Institute Carcinogenesis Technical Report Series. (Bethesda, MD 20014) No. NCI-CG-TR-124 ,1979.
4.    

orl-mus TD:62 g/kg/2Y-C:ETA

    NCITR*    National Cancer Institute Carcinogenesis Technical Report Series. (Bethesda, MD 20014) No. NCI-CG-TR-124 ,1979.
5.    

orl-rat LD50:2000 mg/kg

    ARSIM*    Agricultural Research Service, USDA Information Memorandum. 20 (1966),24.
6.    

skn-rbt LD50:9000 mg/kg

    85DPAN    Wirksubstanzen der Pflanzenschutz und Schadlingsbekampfungsmittel Werner Perkow,Berlin, Germany.: Verlag Paul Parey,1971/76.

Consensus Reports

NCI Carcinogenesis Bioassay (feed); No Evidence: rat NCITR*    National Cancer Institute Carcinogenesis Technical Report Series. (Bethesda, MD 20014) No. NCI-CG-TR-124 ,1979. . NCI Carcinogenesis Bioassay (feed); Clear Evidence: mouse NCITR*    National Cancer Institute Carcinogenesis Technical Report Series. (Bethesda, MD 20014) No. NCI-CG-TR-124 ,1979. .

Safety Profile

Moderately toxic by ingestion. Slightly toxic by skin contact. Questionable carcinogen with experimental carcinogenic, tumorigenic, and teratogenic data. Reacts violently with HClO4. An insecticide. Mutation data reported. When heated to decomposition it emits highly toxic fumes of SOx.

Specification

Removal in wastewater treatment of  Isosafrole-n-octyl sulfoxide (CAS NO.120-62-7):
Total removal:13.26  percent
Total biodegradation:0.19  percent
Total sludge adsorption:13.08  percent
Total to air:0.00  percent
(using 10000 hr Bio P,A,S)

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