Try beta.chemspider
- 2 of 2 defined stereocentres
(1r,4r)-5'-Methoxy-4-[4-(2-methyl-2-propanyl)phenyl]spiro[cyclohexane-1,2'-inden]-1'(3'H)-one
CC(C)(C)c1ccc(cc1)[C@@H]4CC[C@]2(Cc3cc(OC)ccc3C2=O)CC4
InChI=1S/C25H30O2/c1-24(2,3)20-7-5-17(6-8-20)18-11-13-25(14-12-18)16-19-15-21(27-4)9-10-22(19)23(25)26/h5-10,15,18H,11-14,16H2,1-4H3/t18-,25-
FZPSSPGJJLWUQF-YGFACIEFSA-N
CSID:10484440, http://www.chemspider.com/Chemical-Structure.10484440.html (accessed 14:11, May 15, 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) = 7.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.63 (Adapted Stein & Brown method) Melting Pt (deg C): 188.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.37E-009 (Modified Grain method) Subcooled liquid VP: 3.77E-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): 0.0008202 log Kow used: 7.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0021557 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.07E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.286E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.97 (KowWin est) Log Kaw used: -5.359 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.329 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4552 Biowin2 (Non-Linear Model) : 0.0669 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7435 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9357 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1545 Biowin6 (MITI Non-Linear Model): 0.0482 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7158 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): 5.03E-005 Pa (3.77E-007 mm Hg) Log Koa (Koawin est ): 13.329 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0597 Octanol/air (Koa) model: 5.24 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.683 Mackay model : 0.827 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 72.6444 E-12 cm3/molecule-sec Half-Life = 0.147 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.767 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.755 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.548E+005 Log Koc: 5.550 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 = 2.648 (BCF = 444.3) log Kow used: 7.97 (estimated) Volatilization from Water: Henry LC: 1.07E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.042E+004 hours (434.2 days) Half-Life from Model Lake : 1.138E+005 hours (4743 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.0128 3.53 1000 Water 0.735 4.32e+003 1000 Soil 41.4 8.64e+003 1000 Sediment 57.8 3.89e+004 0 Persistence Time: 1.11e+004 hr
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