Try beta.chemspider
- 6 of 6 defined stereocentres
(3aR,4S,6aR,9S,9aR,9bR)-4-Hydroxy-9-methyl-3,6-bis(methylene)octahydroazuleno[4,5-b]furan-2,8(3H,4H)-dione
C[C@H]1[C@H]2[C@@H](CC1=O)C(=C)C[C@@H]([C@@H]3[C@@H]2OC(=O)C3=C)O
InChI=1S/C15H18O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h7,9,11-14,17H,1,3-5H2,2H3/t7-,9+,11+,12+,13-,14-/m1/s1
YGMIBVIKXJJQQJ-MSOSQAFRSA-N
CSID:390739, http://www.chemspider.com/Chemical-Structure.390739.html (accessed 11:44, Apr 24, 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) = 0.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 412.05 (Adapted Stein & Brown method) Melting Pt (deg C): 149.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.4E-009 (Modified Grain method) Subcooled liquid VP: 8.18E-008 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): 5.68e+004 log Kow used: 0.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1149.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.59E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.674E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.07 (KowWin est) Log Kaw used: -9.975 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.045 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9624 Biowin2 (Non-Linear Model) : 0.9825 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8972 (weeks ) Biowin4 (Primary Survey Model) : 3.8055 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6937 Biowin6 (MITI Non-Linear Model): 0.2823 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3718 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): 1.09E-005 Pa (8.18E-008 mm Hg) Log Koa (Koawin est ): 10.045 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.275 Octanol/air (Koa) model: 0.00272 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.909 Mackay model : 0.957 Octanol/air (Koa) model: 0.179 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 101.3443 E-12 cm3/molecule-sec Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.266 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.337500 E-17 cm3/molecule-sec Half-Life = 0.490 Days (at 7E11 mol/cm3) Half-Life = 11.766 Hrs Fraction sorbed to airborne particulates (phi): 0.933 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 19.37 Log Koc: 1.287 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: 0.07 (estimated) Volatilization from Water: Henry LC: 2.59E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.661E+008 hours (1.525E+007 days) Half-Life from Model Lake : 3.994E+009 hours (1.664E+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 0.000781 2.08 1000 Water 38.4 360 1000 Soil 61.5 720 1000 Sediment 0.071 3.24e+003 0 Persistence Time: 582 hr
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