NTP 10th Report on Carcinogens, 2000: Reasonably anticipated to be human carcinogen
The Decabromodiphenyl, with the CAS registry number 13654-09-6 and EINECS registry number 237-137-2, has the systematic name of decabromobiphenyl. It belongs to the product category of Organics, and the molecular formula of this chemical is C12Br10.
The physical properties of Decabromodiphenyl are as following: (1)ACD/LogP: 9.44; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 9.44; (4)ACD/LogD (pH 7.4): 9.44; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 3266523.25; (8)ACD/KOC (pH 7.4): 3266523.25; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.74; (14)Molar Refractivity: 127.74 cm3; (15)Molar Volume: 316.5 cm3; (16)Polarizability: 50.64×10-24cm3; (17)Surface Tension: 61.2 dyne/cm; (18)Density: 2.979 g/cm3; (19)Flash Point: 285.3 °C; (20)Enthalpy of Vaporization: 82.12 kJ/mol; (21)Boiling Point: 568.3 °C at 760 mmHg; (22)Vapour Pressure: 2.42E-12 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Brc1c(c(Br)c(Br)c(Br)c1Br)c2c(Br)c(Br)c(Br)c(Br)c2Br
(2)InChI: InChI=1/C12Br10/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16
(3)InChIKey: AQPHBYQUCKHJLT-UHFFFAOYAA
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