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3-(4-Biphenylyl)-5-(2-methylphenyl)-2-cyclohexen-1-one
O=C4/C=C(/c2ccc(c1ccccc1)cc2)CC(c3c(cccc3)C)C4
InChI=1S/C25H22O/c1-18-7-5-6-10-25(18)23-15-22(16-24(26)17-23)21-13-11-20(12-14-21)19-8-3-2-4-9-19/h2-14,16,23H,15,17H2,1H3
FBRLKJWHXBVWQG-UHFFFAOYSA-N
CSID:9579898, http://www.chemspider.com/Chemical-Structure.9579898.html (accessed 02:31, 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) = 6.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.53 (Adapted Stein & Brown method) Melting Pt (deg C): 195.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.59E-010 (Modified Grain method) Subcooled liquid VP: 5.35E-008 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): 0.009145 log Kow used: 6.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00038229 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.34E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.183E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.91 (KowWin est) Log Kaw used: -6.523 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.433 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8307 Biowin2 (Non-Linear Model) : 0.6688 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3011 (weeks-months) Biowin4 (Primary Survey Model) : 3.2050 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0072 Biowin6 (MITI Non-Linear Model): 0.0223 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3449 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): 7.13E-006 Pa (5.35E-008 mm Hg) Log Koa (Koawin est ): 13.433 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.421 Octanol/air (Koa) model: 6.65 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.938 Mackay model : 0.971 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 102.3601 E-12 cm3/molecule-sec Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.254 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.35E+006 Log Koc: 6.130 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 = 4.620 (BCF = 4.169e+004) log Kow used: 6.91 (estimated) Volatilization from Water: Henry LC: 7.34E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.467E+005 hours (6114 days) Half-Life from Model Lake : 1.601E+006 hours (6.671E+004 days) Removal In Wastewater Treatment: Total removal: 93.80 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.02 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 0.0162 1.12 1000 Water 2.18 900 1000 Soil 30.1 1.8e+003 1000 Sediment 67.8 8.1e+003 0 Persistence Time: 3.05e+003 hr
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