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2-[4-(4-Chlorobenzyl)phenoxy]-2-methyl-1-butanol
CCC(C)(CO)Oc1ccc(cc1)Cc2ccc(cc2)Cl
InChI=1S/C18H21ClO2/c1-3-18(2,13-20)21-17-10-6-15(7-11-17)12-14-4-8-16(19)9-5-14/h4-11,20H,3,12-13H2,1-2H3
BXBGQFBBRUPVQE-UHFFFAOYSA-N
CSID:46503, http://www.chemspider.com/Chemical-Structure.46503.html (accessed 01:05, Jul 5, 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) = 5.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 402.88 (Adapted Stein & Brown method) Melting Pt (deg C): 144.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.42E-009 (Modified Grain method) Subcooled liquid VP: 1.52E-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): 1.55 log Kow used: 5.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.56019 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.39E-009 atm-m3/mole Group Method: 3.08E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.438E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.13 (KowWin est) Log Kaw used: -7.010 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.140 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5814 Biowin2 (Non-Linear Model) : 0.2469 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1338 (months ) Biowin4 (Primary Survey Model) : 3.2272 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3452 Biowin6 (MITI Non-Linear Model): 0.1158 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5820 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): 2.03E-005 Pa (1.52E-007 mm Hg) Log Koa (Koawin est ): 12.140 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.148 Octanol/air (Koa) model: 0.339 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.842 Mackay model : 0.922 Octanol/air (Koa) model: 0.964 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.2976 E-12 cm3/molecule-sec Half-Life = 0.241 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.897 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.882 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6325 Log Koc: 3.801 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 = 2.600 (BCF = 397.8) log Kow used: 5.13 (estimated) Volatilization from Water: Henry LC: 3.08E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.319E+005 hours (1.383E+004 days) Half-Life from Model Lake : 3.621E+006 hours (1.509E+005 days) Removal In Wastewater Treatment: Total removal: 81.42 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.72 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 0.0418 5.8 1000 Water 6.54 1.44e+003 1000 Soil 67 2.88e+003 1000 Sediment 26.4 1.3e+004 0 Persistence Time: 3.02e+003 hr
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