- 2 of 2 defined stereocentres
(4R,6S)-4-(4-Chlorophenyl)-4-hydroxy-2,6-bis(2-methyl-2-propanyl)-2-cyclohexen-1-one
Clc1ccc(cc1)[C@]2(O)/C=C(\C(=O)[C@H](C(C)(C)C)C2)C(C)(C)C
InChI=1S/C20H27ClO2/c1-18(2,3)15-11-20(23,13-7-9-14(21)10-8-13)12-16(17(15)22)19(4,5)6/h7-11,16,23H,12H2,1-6H3/t16-,20+/m1/s1
UBHPHSJDSZUAFC-UZLBHIALSA-N
CSID:9068282, http://www.chemspider.com/Chemical-Structure.9068282.html (accessed 20:47, Apr 17, 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) = 5.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 407.68 (Adapted Stein & Brown method) Melting Pt (deg C): 156.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.97E-009 (Modified Grain method) Subcooled liquid VP: 1.1E-007 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): 0.3588 log Kow used: 5.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.51008 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Benzyl Alcohols Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.97E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.104E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.67 (KowWin est) Log Kaw used: -7.612 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.282 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1393 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5937 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7167 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1163 Biowin6 (MITI Non-Linear Model): 0.0100 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9740 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): 1.47E-005 Pa (1.1E-007 mm Hg) Log Koa (Koawin est ): 13.282 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.205 Octanol/air (Koa) model: 4.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.881 Mackay model : 0.942 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 97.0423 E-12 cm3/molecule-sec Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.323 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.912 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2272 Log Koc: 3.356 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 = 3.662 (BCF = 4594) log Kow used: 5.67 (estimated) Volatilization from Water: Henry LC: 5.97E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.795E+006 hours (7.478E+004 days) Half-Life from Model Lake : 1.958E+007 hours (8.158E+005 days) Removal In Wastewater Treatment: Total removal: 90.08 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.33 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 0.0046 2.6 1000 Water 1.86 4.32e+003 1000 Soil 63.1 8.64e+003 1000 Sediment 35 3.89e+004 0 Persistence Time: 1.02e+004 hr
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