- 5 of 5 defined stereocentres
(3aR,4S,5aR,9aR,9bR)-4-Hydroxy-3,9-bis(methylene)-5a-vinyloctahydro-2H-furo[2,3-f]isochromene-2,8(3H)-dione
C=C[C@]12C[C@@H]([C@@H]3[C@@H]([C@H]1C(=C)C(=O)OC2)OC(=O)C3=C)O
InChI=1S/C15H16O5/c1-4-15-5-9(16)10-7(2)14(18)20-12(10)11(15)8(3)13(17)19-6-15/h4,9-12,16H,1-3,5-6H2/t9-,10+,11+,12-,15+/m0/s1
IFYQXAXVZGMFNW-MVIRXUPPSA-N
CSID:390780, http://www.chemspider.com/Chemical-Structure.390780.html (accessed 06:58, Apr 20, 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) = -0.48 Log Kow (Exper. database match) = 0.31 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 444.60 (Adapted Stein & Brown method) Melting Pt (deg C): 165.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.12E-010 (Modified Grain method) Subcooled liquid VP: 8.83E-009 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): 2.96e+004 log Kow used: 0.31 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 362.89 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.64E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.832E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.31 (exp database) Log Kaw used: -9.827 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.137 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9392 Biowin2 (Non-Linear Model) : 0.9987 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8169 (weeks ) Biowin4 (Primary Survey Model) : 3.8830 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9390 Biowin6 (MITI Non-Linear Model): 0.7310 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3814 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.18E-006 Pa (8.83E-009 mm Hg) Log Koa (Koawin est ): 10.137 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.55 Octanol/air (Koa) model: 0.00337 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 0.212 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 83.7627 E-12 cm3/molecule-sec Half-Life = 0.128 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.532 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.450000 E-17 cm3/molecule-sec Half-Life = 0.468 Days (at 7E11 mol/cm3) Half-Life = 11.226 Hrs Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 30.87 Log Koc: 1.490 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 = 0.500 (BCF = 3.162) log Kow used: 0.31 (expkow database) Volatilization from Water: Henry LC: 3.64E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.674E+008 hours (1.114E+007 days) Half-Life from Model Lake : 2.917E+009 hours (1.215E+008 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0096 2.41 1000 Water 38.2 360 1000 Soil 61.7 720 1000 Sediment 0.0712 3.24e+003 0 Persistence Time: 575 hr
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