Try beta.chemspider
- 5 of 5 defined stereocentres
(3aS,5aR,9R,9aS,9bS)-9-Hydroxy-5a,9-dimethyl-3-methylenedecahydronaphtho[1,2-b]furan-2(3H)-one
C[C@]12CCC[C@@]([C@@H]1[C@@H]3[C@@H](CC2)C(=C)C(=O)O3)(C)O
InChI=1S/C15H22O3/c1-9-10-5-8-14(2)6-4-7-15(3,17)12(14)11(10)18-13(9)16/h10-12,17H,1,4-8H2,2-3H3/t10-,11-,12+,14+,15+/m0/s1
BVRDNJZFYKHRJQ-CWFCOSEVSA-N
CSID:140772, http://www.chemspider.com/Chemical-Structure.140772.html (accessed 13:36, 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) = 1.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 367.91 (Adapted Stein & Brown method) Melting Pt (deg C): 123.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.69E-007 (Modified Grain method) Subcooled liquid VP: 1.59E-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): 1976 log Kow used: 1.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 87.957 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.72E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.817E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.86 (KowWin est) Log Kaw used: -6.501 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.361 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4347 Biowin2 (Non-Linear Model) : 0.5217 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3619 (weeks-months) Biowin4 (Primary Survey Model) : 3.4086 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5955 Biowin6 (MITI Non-Linear Model): 0.3619 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4484 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): 0.000212 Pa (1.59E-006 mm Hg) Log Koa (Koawin est ): 8.361 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0142 Octanol/air (Koa) model: 5.64E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.338 Mackay model : 0.531 Octanol/air (Koa) model: 0.00449 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.8688 E-12 cm3/molecule-sec Half-Life = 0.238 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.861 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.435 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 172 Log Koc: 2.236 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 = 0.730 (BCF = 5.373) log Kow used: 1.86 (estimated) Volatilization from Water: Henry LC: 7.72E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.2E+005 hours (5000 days) Half-Life from Model Lake : 1.309E+006 hours (5.455E+004 days) Removal In Wastewater Treatment: Total removal: 2.14 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.04 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 0.0816 4.63 1000 Water 28 900 1000 Soil 71.8 1.8e+003 1000 Sediment 0.0929 8.1e+003 0 Persistence Time: 1.11e+003 hr
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