- 5 of 5 defined stereocentres
(3aR,4aS,5S,5aR,6aR)-5a-Methyl-3-methylene-5-(3-oxobutyl)octahydro-2H-cyclopropa[f][1]benzofuran-2-one
CC(=O)CC[C@H]1[C@H]2[C@@]1(C[C@@H]3[C@H](C2)C(=C)C(=O)O3)C
InChI=1S/C15H20O3/c1-8(16)4-5-11-12-6-10-9(2)14(17)18-13(10)7-15(11,12)3/h10-13H,2,4-7H2,1,3H3/t10-,11+,12+,13-,15-/m1/s1
AGIQIKMGJVLKMA-NLRWUALESA-N
CSID:144547, http://www.chemspider.com/Chemical-Structure.144547.html (accessed 11:12, Mar 29, 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) = 1.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 359.22 (Adapted Stein & Brown method) Melting Pt (deg C): 118.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.36E-006 (Modified Grain method) Subcooled liquid VP: 7.97E-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): 478.7 log Kow used: 1.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23.093 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.06E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.389E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.99 (KowWin est) Log Kaw used: -5.482 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.472 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6264 Biowin2 (Non-Linear Model) : 0.7999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5560 (weeks-months) Biowin4 (Primary Survey Model) : 3.5428 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7037 Biowin6 (MITI Non-Linear Model): 0.4864 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0546 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): 0.0106 Pa (7.97E-005 mm Hg) Log Koa (Koawin est ): 7.472 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000282 Octanol/air (Koa) model: 7.28E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0101 Mackay model : 0.0221 Octanol/air (Koa) model: 0.000582 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.9045 E-12 cm3/molecule-sec Half-Life = 0.413 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.955 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): 0.0161 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 354.8 Log Koc: 2.550 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 = 0.836 (BCF = 6.849) log Kow used: 1.99 (estimated) Volatilization from Water: Henry LC: 8.06E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.145E+004 hours (477 days) Half-Life from Model Lake : 1.25E+005 hours (5209 days) Removal In Wastewater Treatment: Total removal: 2.24 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.14 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 0.265 7.03 1000 Water 28.6 900 1000 Soil 71.1 1.8e+003 1000 Sediment 0.109 8.1e+003 0 Persistence Time: 938 hr
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