Try beta.chemspider
- 6 of 6 defined stereocentres
(1R,3S,7R,8S,9S,11R)-9-Hydroxy-1,9,11-trimethyltricyclo[5.3.1.0~3,8~]undecane-2,4,10-trione
O=C3[C@@]1(C(=O)[C@@](O)([C@@H]2[C@H]3C(=O)CC[C@@H]2[C@H]1C)C)C
InChI=1S/C14H18O4/c1-6-7-4-5-8(15)9-10(7)14(3,18)12(17)13(6,2)11(9)16/h6-7,9-10,18H,4-5H2,1-3H3/t6-,7-,9-,10+,13-,14+/m1/s1
DNVZKCLFZKHNIP-CJHXPDOISA-N
CSID:9463135, http://www.chemspider.com/Chemical-Structure.9463135.html (accessed 02:55, 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) = 1.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 382.99 (Adapted Stein & Brown method) Melting Pt (deg C): 152.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.93E-008 (Modified Grain method) Subcooled liquid VP: 5.82E-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): 2627 log Kow used: 1.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16971 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.18E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.673E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.71 (KowWin est) Log Kaw used: -10.050 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.760 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2810 Biowin2 (Non-Linear Model) : 0.0047 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1544 (months ) Biowin4 (Primary Survey Model) : 3.1131 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5464 Biowin6 (MITI Non-Linear Model): 0.1997 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3290 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): 7.76E-005 Pa (5.82E-007 mm Hg) Log Koa (Koawin est ): 11.760 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0387 Octanol/air (Koa) model: 0.141 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.583 Mackay model : 0.756 Octanol/air (Koa) model: 0.919 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.2627 E-12 cm3/molecule-sec Half-Life = 0.187 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.241 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.669 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.619 (BCF = 4.158) log Kow used: 1.71 (estimated) Volatilization from Water: Henry LC: 2.18E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.249E+008 hours (1.77E+007 days) Half-Life from Model Lake : 4.635E+009 hours (1.931E+008 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.96 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 4.88e-005 4.48 1000 Water 29.8 1.44e+003 1000 Soil 70.1 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.64e+003 hr
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