Try beta.chemspider
2,2'-(Phenylmethylene)bis(3-hydroxy-5,5-dimethyl-2-cyclohexen-1-one)
CC1(CC(=C(C(=O)C1)C(c2ccccc2)C3=C(CC(CC3=O)(C)C)O)O)C
InChI=1S/C23H28O4/c1-22(2)10-15(24)20(16(25)11-22)19(14-8-6-5-7-9-14)21-17(26)12-23(3,4)13-18(21)27/h5-9,19,24,26H,10-13H2,1-4H3
COBPEFBBTXOMCZ-UHFFFAOYSA-N
CSID:4344584, http://www.chemspider.com/Chemical-Structure.4344584.html (accessed 06:29, Jun 1, 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) = 4.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 543.35 (Adapted Stein & Brown method) Melting Pt (deg C): 232.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.43E-014 (Modified Grain method) Subcooled liquid VP: 2.47E-012 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): 0.4888 log Kow used: 4.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.011668 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.04E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.418E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.67 (KowWin est) Log Kaw used: -10.782 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.452 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7181 Biowin2 (Non-Linear Model) : 0.1230 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1828 (months ) Biowin4 (Primary Survey Model) : 3.1601 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4208 Biowin6 (MITI Non-Linear Model): 0.1478 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4893 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): 3.29E-010 Pa (2.47E-012 mm Hg) Log Koa (Koawin est ): 15.452 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.11E+003 Octanol/air (Koa) model: 695 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 209.5359 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.613 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 21.043749 E-17 cm3/molecule-sec Half-Life = 0.054 Days (at 7E11 mol/cm3) Half-Life = 1.307 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 36.48 Log Koc: 1.562 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 = 2.898 (BCF = 791.1) log Kow used: 4.67 (estimated) Volatilization from Water: Henry LC: 4.04E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.782E+009 hours (1.159E+008 days) Half-Life from Model Lake : 3.035E+010 hours (1.264E+009 days) Removal In Wastewater Treatment: Total removal: 64.58 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.99 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 0.0149 0.632 1000 Water 10.9 1.44e+003 1000 Soil 73.3 2.88e+003 1000 Sediment 15.8 1.3e+004 0 Persistence Time: 1.95e+003 hr
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