Try beta.chemspider
2-(Chloromethyl)-1,3-dimethylbenzene
Cc1cccc(c1CCl)C
InChI=1S/C9H11Cl/c1-7-4-3-5-8(2)9(7)6-10/h3-5H,6H2,1-2H3
HPVRFWQMBYLJRL-UHFFFAOYSA-N
CSID:191855, http://www.chemspider.com/Chemical-Structure.191855.html (accessed 15:36, Jul 27, 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) = 3.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 223.59 (Adapted Stein & Brown method) Melting Pt (deg C): 8.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.109 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 34.55 log Kow used: 3.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.097 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.55E-003 atm-m3/mole Group Method: 4.55E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.419E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.89 (KowWin est) Log Kaw used: -0.982 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.872 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6719 Biowin2 (Non-Linear Model) : 0.5285 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5346 (weeks-months) Biowin4 (Primary Survey Model) : 3.3870 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3051 Biowin6 (MITI Non-Linear Model): 0.1509 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2157 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): 13.6 Pa (0.102 mm Hg) Log Koa (Koawin est ): 4.872 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.21E-007 Octanol/air (Koa) model: 1.83E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.97E-006 Mackay model : 1.76E-005 Octanol/air (Koa) model: 1.46E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.2543 E-12 cm3/molecule-sec Half-Life = 1.156 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.869 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.28E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1415 Log Koc: 3.151 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 = 2.294 (BCF = 197) log Kow used: 3.89 (estimated) Volatilization from Water: Henry LC: 0.000455 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.869 hours Half-Life from Model Lake : 135.6 hours (5.649 days) Removal In Wastewater Treatment: Total removal: 36.35 percent Total biodegradation: 0.25 percent Total sludge adsorption: 23.36 percent Total to Air: 12.74 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.56 27.7 1000 Water 10.6 900 1000 Soil 85.9 1.8e+003 1000 Sediment 1.93 8.1e+003 0 Persistence Time: 940 hr
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