Try beta.chemspider
- 4 of 4 defined stereocentres
(3aR,5aR,9R,10aR)-9-Hydroxy-8-(hydroxymethyl)-1-isopropyl-3a,5a-dimethyl-3,3a,4,5,5a,9,10,10a-octahydrocyclohepta[e]inden-6(2H)-one
CC(C)C1=C2[C@H]3C[C@H](C(=CC(=O)[C@@]3(CC[C@]2(CC1)C)C)CO)O
InChI=1S/C20H30O3/c1-12(2)14-5-6-19(3)7-8-20(4)15(18(14)19)10-16(22)13(11-21)9-17(20)23/h9,12,15-16,21-22H,5-8,10-11H2,1-4H3/t15-,16-,19-,20-/m1/s1
RGROGZCBGZBCAG-XNFNUYLZSA-N
CSID:390575, http://www.chemspider.com/Chemical-Structure.390575.html (accessed 14:02, May 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) = 3.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.00 (Adapted Stein & Brown method) Melting Pt (deg C): 181.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16E-010 (Modified Grain method) Subcooled liquid VP: 4.93E-009 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): 10.42 log Kow used: 3.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24.555 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.76E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.665E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.47 (KowWin est) Log Kaw used: -7.711 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.181 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5524 Biowin2 (Non-Linear Model) : 0.0400 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3686 (weeks-months) Biowin4 (Primary Survey Model) : 3.3181 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4701 Biowin6 (MITI Non-Linear Model): 0.1586 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0116 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): 6.57E-007 Pa (4.93E-009 mm Hg) Log Koa (Koawin est ): 11.181 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.56 Octanol/air (Koa) model: 0.0372 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 0.749 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 221.3352 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.580 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 55.453121 E-17 cm3/molecule-sec Half-Life = 0.021 Days (at 7E11 mol/cm3) Half-Life = 29.759 Min Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 109.7 Log Koc: 2.040 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 = 1.971 (BCF = 93.63) log Kow used: 3.47 (estimated) Volatilization from Water: Henry LC: 4.76E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.195E+006 hours (9.146E+004 days) Half-Life from Model Lake : 2.395E+007 hours (9.977E+005 days) Removal In Wastewater Treatment: Total removal: 12.37 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.19 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 0.0151 0.347 1000 Water 17.9 900 1000 Soil 80.8 1.8e+003 1000 Sediment 1.21 8.1e+003 0 Persistence Time: 1.07e+003 hr
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