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2-[Chloro(phenyl)methyl]-3-methyl-1-phenyl-1-butanone
CC(C)C(C(c1ccccc1)Cl)C(=O)c2ccccc2
InChI=1S/C18H19ClO/c1-13(2)16(17(19)14-9-5-3-6-10-14)18(20)15-11-7-4-8-12-15/h3-13,16-17H,1-2H3
AAPDUZOSGOWNEC-UHFFFAOYSA-N
CSID:375759, http://www.chemspider.com/Chemical-Structure.375759.html (accessed 09:44, Apr 23, 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) = 5.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 366.70 (Adapted Stein & Brown method) Melting Pt (deg C): 103.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.97E-006 (Modified Grain method) Subcooled liquid VP: 5.28E-005 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): 0.373 log Kow used: 5.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.56666 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.66E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.075E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.38 (KowWin est) Log Kaw used: -4.451 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.831 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7626 Biowin2 (Non-Linear Model) : 0.5569 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4137 (weeks-months) Biowin4 (Primary Survey Model) : 3.3209 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0504 Biowin6 (MITI Non-Linear Model): 0.0140 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5462 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): 0.00704 Pa (5.28E-005 mm Hg) Log Koa (Koawin est ): 9.831 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000426 Octanol/air (Koa) model: 0.00166 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0152 Mackay model : 0.033 Octanol/air (Koa) model: 0.117 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.2083 E-12 cm3/molecule-sec Half-Life = 0.703 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.440 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0241 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.055E+004 Log Koc: 4.485 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 = 2.602 (BCF = 400) log Kow used: 5.38 (estimated) Volatilization from Water: Henry LC: 8.66E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1147 hours (47.78 days) Half-Life from Model Lake : 1.265E+004 hours (527.1 days) Removal In Wastewater Treatment: Total removal: 86.57 percent Total biodegradation: 0.74 percent Total sludge adsorption: 85.83 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 0.336 16.9 1000 Water 8.09 900 1000 Soil 50.6 1.8e+003 1000 Sediment 41 8.1e+003 0 Persistence Time: 1.81e+003 hr
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