Try beta.chemspider
- 3 of 3 defined stereocentres
(1aR,3R,8bS)-3-(2-Hydroxy-2-propanyl)-6,8b-dimethyl-1a,2,3,8b-tetrahydrooxireno[d][1]benzoxepin-7-ol
O2c1c(cc(O)c(c1)C)[C@@]3(O[C@@H]3C[C@@H]2C(O)(C)C)C
InChI=1S/C15H20O4/c1-8-5-11-9(6-10(8)16)15(4)13(19-15)7-12(18-11)14(2,3)17/h5-6,12-13,16-17H,7H2,1-4H3/t12-,13-,15+/m1/s1
XSWNCPXFXWWQLC-NFAWXSAZSA-N
CSID:8834615, http://www.chemspider.com/Chemical-Structure.8834615.html (accessed 15:13, Jun 2, 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) = 2.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 372.38 (Adapted Stein & Brown method) Melting Pt (deg C): 147.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.8E-008 (Modified Grain method) Subcooled liquid VP: 1.18E-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): 2529 log Kow used: 2.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13338 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.38E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.351E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.32 (KowWin est) Log Kaw used: -12.747 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.067 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2089 Biowin2 (Non-Linear Model) : 0.0201 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1055 (months ) Biowin4 (Primary Survey Model) : 3.1980 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4257 Biowin6 (MITI Non-Linear Model): 0.1171 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6733 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): 0.000157 Pa (1.18E-006 mm Hg) Log Koa (Koawin est ): 15.067 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0191 Octanol/air (Koa) model: 286 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.408 Mackay model : 0.604 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 137.5271 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.933 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.506 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 67.73 Log Koc: 1.831 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 1.878E+006 L/mol-sec Ka Half-Life at pH 7: 3.691 seconds Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.086 (BCF = 12.19) log Kow used: 2.32 (estimated) Volatilization from Water: Henry LC: 4.38E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.173E+011 hours (9.055E+009 days) Half-Life from Model Lake : 2.371E+012 hours (9.878E+010 days) Removal In Wastewater Treatment: Total removal: 2.68 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.58 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 4.93e-008 1.87 1000 Water 17.1 1.44e+003 1000 Soil 82.7 2.88e+003 1000 Sediment 0.107 1.3e+004 0 Persistence Time: 2.21e+003 hr
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