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3-(Diphenylmethyl)bicyclo[2.2.2]octan-2-one
c1ccc(cc1)C(c2ccccc2)C3C4CCC(C3=O)CC4
InChI=1S/C21H22O/c22-21-18-13-11-17(12-14-18)20(21)19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17-20H,11-14H2
AGQNIGYHTAPVQA-UHFFFAOYSA-N
CSID:294326, http://www.chemspider.com/Chemical-Structure.294326.html (accessed 22:50, May 3, 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) = 5.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 403.53 (Adapted Stein & Brown method) Melting Pt (deg C): 142.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.41E-007 (Modified Grain method) Subcooled liquid VP: 6.82E-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): 0.3064 log Kow used: 5.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.078149 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.44E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.500E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.45 (KowWin est) Log Kaw used: -4.852 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.302 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9270 Biowin2 (Non-Linear Model) : 0.9313 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5041 (weeks-months) Biowin4 (Primary Survey Model) : 3.3478 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1546 Biowin6 (MITI Non-Linear Model): 0.0473 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5168 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): 0.000909 Pa (6.82E-006 mm Hg) Log Koa (Koawin est ): 10.302 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0033 Octanol/air (Koa) model: 0.00492 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.106 Mackay model : 0.209 Octanol/air (Koa) model: 0.282 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.4539 E-12 cm3/molecule-sec Half-Life = 0.241 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.887 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.158 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.385E+005 Log Koc: 5.141 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 = 3.500 (BCF = 3164) log Kow used: 5.45 (estimated) Volatilization from Water: Henry LC: 3.44E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2902 hours (120.9 days) Half-Life from Model Lake : 3.18E+004 hours (1325 days) Removal In Wastewater Treatment: Total removal: 87.62 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.87 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 0.126 5.77 1000 Water 7.48 900 1000 Soil 48.9 1.8e+003 1000 Sediment 43.5 8.1e+003 0 Persistence Time: 1.89e+003 hr
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