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1-Chloro-2-(chloromethyl)-4-methylbenzene
Cc1ccc(c(c1)CCl)Cl
InChI=1S/C8H8Cl2/c1-6-2-3-8(10)7(4-6)5-9/h2-4H,5H2,1H3
PYEZGJNZDIRIIM-UHFFFAOYSA-N
CSID:457260, http://www.chemspider.com/Chemical-Structure.457260.html (accessed 14:47, Jun 16, 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) = 3.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 234.92 (Adapted Stein & Brown method) Melting Pt (deg C): 20.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0605 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 22.94 log Kow used: 3.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.047 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.71E-003 atm-m3/mole Group Method: 3.62E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.075E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.99 (KowWin est) Log Kaw used: -1.155 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.145 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4251 Biowin2 (Non-Linear Model) : 0.0591 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3577 (weeks-months) Biowin4 (Primary Survey Model) : 3.2607 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2090 Biowin6 (MITI Non-Linear Model): 0.0550 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2462 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): 7.67 Pa (0.0575 mm Hg) Log Koa (Koawin est ): 5.145 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.91E-007 Octanol/air (Koa) model: 3.43E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.41E-005 Mackay model : 3.13E-005 Octanol/air (Koa) model: 2.74E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.0237 E-12 cm3/molecule-sec Half-Life = 5.285 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 63.424 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.27E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1387 Log Koc: 3.142 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 = 2.369 (BCF = 234) log Kow used: 3.99 (estimated) Volatilization from Water: Henry LC: 0.000362 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.49 hours Half-Life from Model Lake : 149 hours (6.209 days) Removal In Wastewater Treatment: Total removal: 38.05 percent Total biodegradation: 0.29 percent Total sludge adsorption: 27.72 percent Total to Air: 10.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.23 127 1000 Water 10.6 900 1000 Soil 83.8 1.8e+003 1000 Sediment 2.43 8.1e+003 0 Persistence Time: 988 hr
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