Try beta.chemspider
2-(Chloromethyl)-5-methoxy-1,3-dimethylbenzene
Cc1cc(cc(c1CCl)C)OC
InChI=1S/C10H13ClO/c1-7-4-9(12-3)5-8(2)10(7)6-11/h4-5H,6H2,1-3H3
XKYMZZQRVXMEPN-UHFFFAOYSA-N
CSID:14850101, http://www.chemspider.com/Chemical-Structure.14850101.html (accessed 18:36, Apr 25, 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) = 3.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 260.05 (Adapted Stein & Brown method) Melting Pt (deg C): 41.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0112 (Modified Grain method) Subcooled liquid VP: 0.0158 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): 21.27 log Kow used: 3.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.417 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.51E-004 atm-m3/mole Group Method: 3.70E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.279E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.97 (KowWin est) Log Kaw used: -2.209 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.179 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7895 Biowin2 (Non-Linear Model) : 0.8739 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4101 (weeks-months) Biowin4 (Primary Survey Model) : 3.4208 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4031 Biowin6 (MITI Non-Linear Model): 0.2022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0219 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): 2.11 Pa (0.0158 mm Hg) Log Koa (Koawin est ): 6.179 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.42E-006 Octanol/air (Koa) model: 3.71E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.14E-005 Mackay model : 0.000114 Octanol/air (Koa) model: 2.97E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 96.6046 E-12 cm3/molecule-sec Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.329 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 8.27E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1008 Log Koc: 3.003 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 = 2.357 (BCF = 227.4) log Kow used: 3.97 (estimated) Volatilization from Water: Henry LC: 0.00037 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.537 hours Half-Life from Model Lake : 152.5 hours (6.356 days) Removal In Wastewater Treatment: Total removal: 37.47 percent Total biodegradation: 0.28 percent Total sludge adsorption: 26.84 percent Total to Air: 10.35 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.194 2.66 1000 Water 10.7 900 1000 Soil 86.7 1.8e+003 1000 Sediment 2.36 8.1e+003 0 Persistence Time: 950 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight