Try beta.chemspider
3-(Bromomethyl)-2,3,6-trichloro-7-methyl-1-octene
CC(C)C(CCC(CBr)(C(=C)Cl)Cl)Cl
InChI=1S/C10H16BrCl3/c1-7(2)9(13)4-5-10(14,6-11)8(3)12/h7,9H,3-6H2,1-2H3
OLTBFQIGWLAESB-UHFFFAOYSA-N
CSID:339292, http://www.chemspider.com/Chemical-Structure.339292.html (accessed 02:28, Jul 2, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 6.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 275.63 (Adapted Stein & Brown method) Melting Pt (deg C): 41.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.005 (Modified Grain method) Subcooled liquid VP: 0.00705 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.04576 log Kow used: 6.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.19786 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.23E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.637E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.20 (KowWin est) Log Kaw used: -0.529 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.729 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0297 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7838 (months ) Biowin4 (Primary Survey Model) : 2.9626 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0196 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2570 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.94 Pa (0.00705 mm Hg) Log Koa (Koawin est ): 6.729 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.19E-006 Octanol/air (Koa) model: 1.32E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000115 Mackay model : 0.000255 Octanol/air (Koa) model: 0.000105 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.1756 E-12 cm3/molecule-sec Half-Life = 0.878 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.542 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.025025 E-17 cm3/molecule-sec Half-Life = 45.794 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.000185 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9770 Log Koc: 3.990 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.075 (BCF = 1.189e+004) log Kow used: 6.20 (estimated) Volatilization from Water: Henry LC: 0.00723 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.978 hours Half-Life from Model Lake : 172.2 hours (7.173 days) Removal In Wastewater Treatment: Total removal: 93.39 percent Total biodegradation: 0.73 percent Total sludge adsorption: 89.51 percent Total to Air: 3.16 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.292 20.7 1000 Water 2.22 1.44e+003 1000 Soil 41.3 2.88e+003 1000 Sediment 56.2 1.3e+004 0 Persistence Time: 3.33e+003 hr
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