Try beta.chemspider
- 3 of 4 defined stereocentres
(1R,4S,5S)-1-Isopropyl-4,8-dimethylspiro[4.5]decane-2,7-dione
O=C2C(CC[C@]1([C@H](C(=O)C[C@@H]1C)C(C)C)C2)C
InChI=1S/C15H24O2/c1-9(2)14-12(16)7-11(4)15(14)6-5-10(3)13(17)8-15/h9-11,14H,5-8H2,1-4H3/t10?,11-,14-,15-/m0/s1
AGUISGUERLMHFF-ZJINVJJNSA-N
CSID:9965878, http://www.chemspider.com/Chemical-Structure.9965878.html (accessed 00:51, Apr 25, 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) = 2.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 329.43 (Adapted Stein & Brown method) Melting Pt (deg C): 100.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000146 (Modified Grain method) Subcooled liquid VP: 0.000797 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): 80.38 log Kow used: 2.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 273.06 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-007 atm-m3/mole Group Method: 9.09E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.649E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.98 (KowWin est) Log Kaw used: -5.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.327 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4648 Biowin2 (Non-Linear Model) : 0.0485 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4198 (weeks-months) Biowin4 (Primary Survey Model) : 3.3089 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3793 Biowin6 (MITI Non-Linear Model): 0.1550 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1278 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): 0.106 Pa (0.000797 mm Hg) Log Koa (Koawin est ): 8.327 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.82E-005 Octanol/air (Koa) model: 5.21E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00102 Mackay model : 0.00225 Octanol/air (Koa) model: 0.00415 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.0592 E-12 cm3/molecule-sec Half-Life = 0.427 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.122 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00164 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 208.4 Log Koc: 2.319 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 = 1.594 (BCF = 39.22) log Kow used: 2.98 (estimated) Volatilization from Water: Henry LC: 9.09E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 9.902E+004 hours (4126 days) Half-Life from Model Lake : 1.08E+006 hours (4.502E+004 days) Removal In Wastewater Treatment: Total removal: 5.52 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.40 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 0.0594 10.2 1000 Water 13.9 900 1000 Soil 85.8 1.8e+003 1000 Sediment 0.302 8.1e+003 0 Persistence Time: 1.61e+003 hr
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