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1-{4-[(4-Cyclohexylphenoxy)methyl]phenyl}ethanone
CC(=O)c1ccc(cc1)COc2ccc(cc2)C3CCCCC3
InChI=1S/C21H24O2/c1-16(22)18-9-7-17(8-10-18)15-23-21-13-11-20(12-14-21)19-5-3-2-4-6-19/h7-14,19H,2-6,15H2,1H3
IPYMNJUPKVFAKU-UHFFFAOYSA-N
CSID:1091360, http://www.chemspider.com/Chemical-Structure.1091360.html (accessed 06:55, May 12, 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) = 6.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.96 (Adapted Stein & Brown method) Melting Pt (deg C): 149.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.96E-007 (Modified Grain method) Subcooled liquid VP: 3.59E-006 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): 0.04758 log Kow used: 6.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.11194 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.40E-008 atm-m3/mole Group Method: 8.48E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.672E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.28 (KowWin est) Log Kaw used: -5.415 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.695 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7941 Biowin2 (Non-Linear Model) : 0.7313 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3621 (weeks-months) Biowin4 (Primary Survey Model) : 3.3891 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2069 Biowin6 (MITI Non-Linear Model): 0.1277 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9096 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): 0.000479 Pa (3.59E-006 mm Hg) Log Koa (Koawin est ): 11.695 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00627 Octanol/air (Koa) model: 0.122 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.185 Mackay model : 0.334 Octanol/air (Koa) model: 0.907 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.0938 E-12 cm3/molecule-sec Half-Life = 0.232 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.785 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.259 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.996E+004 Log Koc: 4.699 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 = 3.295 (BCF = 1972) log Kow used: 6.28 (estimated) Volatilization from Water: Henry LC: 8.48E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.213E+004 hours (505.3 days) Half-Life from Model Lake : 1.324E+005 hours (5518 days) Removal In Wastewater Treatment: Total removal: 93.04 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.27 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 0.0702 5.57 1000 Water 3 900 1000 Soil 35.1 1.8e+003 1000 Sediment 61.8 8.1e+003 0 Persistence Time: 2.87e+003 hr
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