Try beta.chemspider
- 8 of 8 defined stereocentres
(3S,3aR,5S,6S,8aS)-3-[(1R,3R,4S)-3-Bromo-4-hydroxy-4-methylcyclohexyl]-3,6-dimethyl-1-methylenedecahydro-5,6-azulenediol
Br[C@H]3[C@](O)(C)CC[C@@H]([C@@]2(CC(=C)\[C@H]1CC[C@](O)([C@@H](O)C[C@H]12)C)C)C3
InChI=1S/C20H33BrO3/c1-12-11-18(2,13-5-7-19(3,23)16(21)9-13)15-10-17(22)20(4,24)8-6-14(12)15/h13-17,22-24H,1,5-11H2,2-4H3/t13-,14-,15-,16-,17+,18+,19+,20+/m1/s1
JPCOLXANIJAXTB-IHRHECOVSA-N
CSID:9318975, http://www.chemspider.com/Chemical-Structure.9318975.html (accessed 07:37, Apr 23, 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) = 4.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 455.60 (Adapted Stein & Brown method) Melting Pt (deg C): 191.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.67E-012 (Modified Grain method) Subcooled liquid VP: 5.45E-010 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): 0.2816 log Kow used: 4.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 38.893 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.81E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.814E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.72 (KowWin est) Log Kaw used: -6.555 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.275 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1172 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8647 (months ) Biowin4 (Primary Survey Model) : 2.9731 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1927 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7034 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): 7.27E-008 Pa (5.45E-010 mm Hg) Log Koa (Koawin est ): 11.275 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 41.3 Octanol/air (Koa) model: 0.0462 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.787 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.3291 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.174 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2623 Log Koc: 3.419 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 = 2.932 (BCF = 854.5) log Kow used: 4.72 (estimated) Volatilization from Water: Henry LC: 6.81E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.722E+005 hours (7177 days) Half-Life from Model Lake : 1.879E+006 hours (7.83E+004 days) Removal In Wastewater Treatment: Total removal: 66.90 percent Total biodegradation: 0.60 percent Total sludge adsorption: 66.29 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 0.0447 2.13 1000 Water 10.3 1.44e+003 1000 Soil 72.8 2.88e+003 1000 Sediment 16.9 1.3e+004 0 Persistence Time: 2.04e+003 hr
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