Try beta.chemspider
- 6 of 6 defined stereocentres
(1aR,2S,3aR,7S,7aR,7bS)-1a-(3-Hydroxy-1-propen-2-yl)-7,7a-dimethyldecahydronaphtho[1,2-b]oxiren-2-ol
OCC(=C)/[C@@]21O[C@H]1[C@@]3([C@H](CCC[C@@H]3C[C@@H]2O)C)C
InChI=1S/C15H24O3/c1-9-5-4-6-11-7-12(17)15(10(2)8-16)13(18-15)14(9,11)3/h9,11-13,16-17H,2,4-8H2,1,3H3/t9-,11+,12-,13-,14+,15+/m0/s1
OPHJMMZAXAYHDF-VSDVIHSJSA-N
CSID:9382556, http://www.chemspider.com/Chemical-Structure.9382556.html (accessed 03:52, 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) = 3.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 355.97 (Adapted Stein & Brown method) Melting Pt (deg C): 120.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.87E-007 (Modified Grain method) Subcooled liquid VP: 1.66E-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): 45.92 log Kow used: 3.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3259.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.352E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.16 (KowWin est) Log Kaw used: -7.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.511 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2296 Biowin2 (Non-Linear Model) : 0.0054 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5285 (weeks-months) Biowin4 (Primary Survey Model) : 3.4259 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6117 Biowin6 (MITI Non-Linear Model): 0.2485 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4266 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): 0.000221 Pa (1.66E-006 mm Hg) Log Koa (Koawin est ): 10.511 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0136 Octanol/air (Koa) model: 0.00796 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.329 Mackay model : 0.52 Octanol/air (Koa) model: 0.389 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 97.7307 E-12 cm3/molecule-sec Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.313 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): 0.424 (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]: Total Ka (acid-catalyzed) at 25 deg C : 9.727E+012 L/mol-sec [cis-isomer] Total Ka (acid-catalyzed) at 25 deg C : 2.280E+012 L/mol-sec [trans-isomer] Ka Half-Life at pH 7: 0.000 seconds [cis-isomer] Ka Half-Life at pH 7: 0.000 seconds [trans-isomer] Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.733 (BCF = 54.13) log Kow used: 3.16 (estimated) Volatilization from Water: Henry LC: 1.09E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.533E+005 hours (3.555E+004 days) Half-Life from Model Lake : 9.309E+006 hours (3.879E+005 days) Removal In Wastewater Treatment: Total removal: 7.30 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.17 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 0.0113 2.37 1000 Water 13 900 1000 Soil 86.5 1.8e+003 1000 Sediment 0.426 8.1e+003 0 Persistence Time: 1.67e+003 hr
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