Try beta.chemspider
- 4 of 4 defined stereocentres
[(3S,3aR,6S,7aR)-6-Hydroxy-6-methyl-2,5-dioxooctahydro-1-benzofuran-3-yl]methyl benzoate
C[C@@]1(C[C@@H]2[C@H](CC1=O)[C@H](C(=O)O2)COC(=O)C3=CC=CC=C3)O
InChI=1S/C17H18O6/c1-17(21)8-13-11(7-14(17)18)12(16(20)23-13)9-22-15(19)10-5-3-2-4-6-10/h2-6,11-13,21H,7-9H2,1H3/t11-,12-,13-,17+/m1/s1
BDKBBWGLLDEQEV-ZFRZLUBXSA-N
CSID:8646534, http://www.chemspider.com/Chemical-Structure.8646534.html (accessed 00:38, Jul 2, 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) = 0.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 470.53 (Adapted Stein & Brown method) Melting Pt (deg C): 188.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.88E-011 (Modified Grain method) Subcooled liquid VP: 1.47E-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): 1.883e+004 log Kow used: 0.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 742.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.95E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.406E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.25 (KowWin est) Log Kaw used: -9.546 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.796 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8953 Biowin2 (Non-Linear Model) : 0.9981 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5635 (weeks-months) Biowin4 (Primary Survey Model) : 3.6756 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8056 Biowin6 (MITI Non-Linear Model): 0.6445 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0194 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): 1.96E-007 Pa (1.47E-009 mm Hg) Log Koa (Koawin est ): 9.796 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 15.3 Octanol/air (Koa) model: 0.00153 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.109 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.3944 E-12 cm3/molecule-sec Half-Life = 0.551 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.618 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10.58 Log Koc: 1.025 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: 0.25 (estimated) Volatilization from Water: Henry LC: 6.95E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.503E+008 hours (6.263E+006 days) Half-Life from Model Lake : 1.64E+009 hours (6.832E+007 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 0.0638 13.2 1000 Water 45.8 900 1000 Soil 54.1 1.8e+003 1000 Sediment 0.0894 8.1e+003 0 Persistence Time: 945 hr
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