Try beta.chemspider
- 4 of 4 defined stereocentres
(1R,4S,5R,9S)-11,11-Dimethyl-8-methylenespiro[bicyclo[7.2.0]undecane-4,2'-oxiran]-5-ol
O[C@@H]2CCC(=C)\[C@@H]3[C@@H](CC[C@@]21OC1)C(C)(C)C3
InChI=1S/C15H24O2/c1-10-4-5-13(16)15(9-17-15)7-6-12-11(10)8-14(12,2)3/h11-13,16H,1,4-9H2,2-3H3/t11-,12-,13-,15+/m1/s1
LOABVCQSXLCCTE-BHPKHCPMSA-N
CSID:9022728, http://www.chemspider.com/Chemical-Structure.9022728.html (accessed 09:17, Jul 1, 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) = 3.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 316.87 (Adapted Stein & Brown method) Melting Pt (deg C): 94.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.56E-006 (Modified Grain method) Subcooled liquid VP: 4.55E-005 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): 104.5 log Kow used: 3.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 193.78 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.99E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.845E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.44 (KowWin est) Log Kaw used: -5.913 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.353 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0785 Biowin2 (Non-Linear Model) : 0.0022 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4039 (weeks-months) Biowin4 (Primary Survey Model) : 3.3196 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4757 Biowin6 (MITI Non-Linear Model): 0.1860 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8648 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): 0.00607 Pa (4.55E-005 mm Hg) Log Koa (Koawin est ): 9.353 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000495 Octanol/air (Koa) model: 0.000553 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0175 Mackay model : 0.0381 Octanol/air (Koa) model: 0.0424 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 91.7284 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.399 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): 0.0278 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 116.1 Log Koc: 2.065 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 2.155E-002 L/mol-sec Ka Half-Life at pH 7: 10.193 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.950 (BCF = 89.23) log Kow used: 3.44 (estimated) Volatilization from Water: Henry LC: 2.99E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.011E+004 hours (1254 days) Half-Life from Model Lake : 3.286E+005 hours (1.369E+004 days) Removal In Wastewater Treatment: Total removal: 11.74 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.56 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 0.0733 2.49 1000 Water 16.1 900 1000 Soil 82.8 1.8e+003 1000 Sediment 1.01 8.1e+003 0 Persistence Time: 1.23e+003 hr
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