- 4 of 4 defined stereocentres
(3aR,4R,5R,6aS)-4-Formyl-2-oxohexahydro-2H-cyclopenta[b]furan-5-yl benzoate
c1ccc(cc1)C(=O)O[C@@H]2C[C@H]3[C@@H]([C@H]2C=O)CC(=O)O3
InChI=1S/C15H14O5/c16-8-11-10-6-14(17)19-12(10)7-13(11)20-15(18)9-4-2-1-3-5-9/h1-5,8,10-13H,6-7H2/t10-,11-,12+,13-/m1/s1
NDHMOBCVFGMXRK-FVCCEPFGSA-N
CSID:9175436, http://www.chemspider.com/Chemical-Structure.9175436.html (accessed 02:21, 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) = 0.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.78 (Adapted Stein & Brown method) Melting Pt (deg C): 147.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.08E-007 (Modified Grain method) Subcooled liquid VP: 3.63E-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): 7621 log Kow used: 0.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1188.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.60E-011 atm-m3/mole Group Method: 3.46E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.850E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.42 (KowWin est) Log Kaw used: -8.726 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.146 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3781 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9178 (weeks ) Biowin4 (Primary Survey Model) : 4.1115 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1254 Biowin6 (MITI Non-Linear Model): 0.9427 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9612 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): 0.000484 Pa (3.63E-006 mm Hg) Log Koa (Koawin est ): 9.146 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0062 Octanol/air (Koa) model: 0.000344 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.183 Mackay model : 0.331 Octanol/air (Koa) model: 0.0267 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.2200 E-12 cm3/molecule-sec Half-Life = 0.259 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.114 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.257 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 90.32 Log Koc: 1.956 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: 0.42 (estimated) Volatilization from Water: Henry LC: 3.46E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.802E+009 hours (1.168E+008 days) Half-Life from Model Lake : 3.057E+010 hours (1.274E+009 days) Removal In Wastewater Treatment: Total removal: 1.86 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 1.02e-005 6.23 1000 Water 37.7 360 1000 Soil 62.3 720 1000 Sediment 0.0706 3.24e+003 0 Persistence Time: 588 hr
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