- 5 of 5 defined stereocentres
(1S,5S,6S)-5-(Hydroxymethyl)-1-methoxy-6-[(2R,3R)-2-methyl-3-(3-methyl-2-buten-1-yl)-2-oxiranyl]bicyclo[3.1.0]hexan-2-one
CC(=CC[C@@H]1[C@@](O1)(C)[C@@H]2[C@]3([C@@]2(C(=O)CC3)OC)CO)C
InChI=1S/C16H24O4/c1-10(2)5-6-12-14(3,20-12)13-15(9-17)8-7-11(18)16(13,15)19-4/h5,12-13,17H,6-9H2,1-4H3/t12-,13-,14+,15-,16+/m1/s1
CANZHCRPLGNWCR-LJIZCISZSA-N
CSID:17244627, http://www.chemspider.com/Chemical-Structure.17244627.html (accessed 03:04, Apr 19, 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) = 1.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 372.21 (Adapted Stein & Brown method) Melting Pt (deg C): 137.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.8E-008 (Modified Grain method) Subcooled liquid VP: 1.2E-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): 1841 log Kow used: 1.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23171 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.12E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.763E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.70 (KowWin est) Log Kaw used: -10.339 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.039 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4669 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0634 (months ) Biowin4 (Primary Survey Model) : 3.0707 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5337 Biowin6 (MITI Non-Linear Model): 0.1724 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4412 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): 0.00016 Pa (1.2E-006 mm Hg) Log Koa (Koawin est ): 12.039 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0187 Octanol/air (Koa) model: 0.269 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.404 Mackay model : 0.6 Octanol/air (Koa) model: 0.956 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 98.8765 E-12 cm3/molecule-sec Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.298 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.502 (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 : 1.206E-003 L/mol-sec Ka Half-Life at pH 7: 182.160 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.605 (BCF = 4.029) log Kow used: 1.70 (estimated) Volatilization from Water: Henry LC: 1.12E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.753E+008 hours (3.647E+007 days) Half-Life from Model Lake : 9.549E+009 hours (3.979E+008 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.95 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 1.68e-005 0.513 1000 Water 30 1.44e+003 1000 Soil 69.9 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.63e+003 hr
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