Try beta.chemspider
1,4-Bis(benzyloxy)-2-(chloromethyl)benzene
c1ccc(cc1)COc2ccc(c(c2)CCl)OCc3ccccc3
InChI=1S/C21H19ClO2/c22-14-19-13-20(23-15-17-7-3-1-4-8-17)11-12-21(19)24-16-18-9-5-2-6-10-18/h1-13H,14-16H2
GMOQPDSWAAPLIJ-UHFFFAOYSA-N
CSID:256891, http://www.chemspider.com/Chemical-Structure.256891.html (accessed 03:32, Jul 4, 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) = 6.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 444.79 (Adapted Stein & Brown method) Melting Pt (deg C): 167.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.24E-008 (Modified Grain method) Subcooled liquid VP: 6.62E-007 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): 0.02617 log Kow used: 6.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0016252 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.78E-008 atm-m3/mole Group Method: 4.35E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.816E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.37 (KowWin est) Log Kaw used: -5.709 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.079 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9948 Biowin2 (Non-Linear Model) : 0.9883 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2050 (months ) Biowin4 (Primary Survey Model) : 3.4223 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0354 Biowin6 (MITI Non-Linear Model): 0.0169 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3512 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): 8.83E-005 Pa (6.62E-007 mm Hg) Log Koa (Koawin est ): 12.079 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.034 Octanol/air (Koa) model: 0.294 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.551 Mackay model : 0.731 Octanol/air (Koa) model: 0.959 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.6239 E-12 cm3/molecule-sec Half-Life = 0.263 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.160 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.641 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.333E+005 Log Koc: 5.637 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 = 4.206 (BCF = 1.608e+004) log Kow used: 6.37 (estimated) Volatilization from Water: Henry LC: 4.35E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.478E+004 hours (1032 days) Half-Life from Model Lake : 2.705E+005 hours (1.127E+004 days) Removal In Wastewater Treatment: Total removal: 93.23 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.45 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0451 6.32 1000 Water 2.02 1.44e+003 1000 Soil 37.1 2.88e+003 1000 Sediment 60.8 1.3e+004 0 Persistence Time: 4.59e+003 hr
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