Try beta.chemspider
- 5 of 5 defined stereocentres
1-[(3R,3aS,5S,6S,7aR)-3a,6-Dihydroxy-3-isopropyl-7a-methyloctahydro-1H-inden-5-yl]ethanone
O=C([C@H]1C[C@]2(O)[C@H](CC[C@@]2(C[C@@H]1O)C)C(C)C)C
InChI=1S/C15H26O3/c1-9(2)12-5-6-14(4)8-13(17)11(10(3)16)7-15(12,14)18/h9,11-13,17-18H,5-8H2,1-4H3/t11-,12-,13+,14-,15+/m1/s1
JBUVDZNSKXFWKY-QMIVOQANSA-N
CSID:9283037, http://www.chemspider.com/Chemical-Structure.9283037.html (accessed 08:15, 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) = 1.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 350.86 (Adapted Stein & Brown method) Melting Pt (deg C): 119.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.76E-007 (Modified Grain method) Subcooled liquid VP: 2.36E-006 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): 775.3 log Kow used: 1.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10880 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.86E-010 atm-m3/mole Group Method: 2.08E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.191E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.71 (KowWin est) Log Kaw used: -7.802 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.512 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4241 Biowin2 (Non-Linear Model) : 0.0328 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3503 (weeks-months) Biowin4 (Primary Survey Model) : 3.2811 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4367 Biowin6 (MITI Non-Linear Model): 0.1616 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9373 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): 0.000315 Pa (2.36E-006 mm Hg) Log Koa (Koawin est ): 9.512 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00953 Octanol/air (Koa) model: 0.000798 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.256 Mackay model : 0.433 Octanol/air (Koa) model: 0.06 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 62.2446 E-12 cm3/molecule-sec Half-Life = 0.172 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.062 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.344 (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 = 0.617 (BCF = 4.136) log Kow used: 1.71 (estimated) Volatilization from Water: Henry LC: 3.86E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.419E+006 hours (1.008E+005 days) Half-Life from Model Lake : 2.639E+007 hours (1.1E+006 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 0.00556 4.12 1000 Water 28.9 900 1000 Soil 71 1.8e+003 1000 Sediment 0.084 8.1e+003 0 Persistence Time: 1.26e+003 hr
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