Try beta.chemspider
- 3 of 3 defined stereocentres
(2S)-2-[(1R,4S)-4-{2-[(2,2-Dimethylpropanoyl)oxy]-1,3-dimethoxy-1,3-dioxo-2-propanyl}-2-cyclohexen-1-yl]propanoic acid
O=C(OC)C(OC(=O)C(C)(C)C)(C(=O)OC)[C@@H]1\C=C/[C@H]([C@@H](C(=O)O)C)CC1
InChI=1S/C19H28O8/c1-11(14(20)21)12-7-9-13(10-8-12)19(16(23)25-5,17(24)26-6)27-15(22)18(2,3)4/h7,9,11-13H,8,10H2,1-6H3,(H,20,21)/t11-,12-,13+/m0/s1
PCVPXZBYQJLJEX-RWMBFGLXSA-N
CSID:8675625, http://www.chemspider.com/Chemical-Structure.8675625.html (accessed 03:53, Apr 26, 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) = 3.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 428.54 (Adapted Stein & Brown method) Melting Pt (deg C): 151.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.52E-008 (Modified Grain method) Subcooled liquid VP: 1.67E-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): 13.31 log Kow used: 3.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 482.27 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.58E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.238E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.34 (KowWin est) Log Kaw used: -10.728 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.068 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7919 Biowin2 (Non-Linear Model) : 0.9991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7106 (weeks-months) Biowin4 (Primary Survey Model) : 4.0587 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9446 Biowin6 (MITI Non-Linear Model): 0.7284 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0815 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): 0.000223 Pa (1.67E-006 mm Hg) Log Koa (Koawin est ): 14.068 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0135 Octanol/air (Koa) model: 28.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.327 Mackay model : 0.519 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 68.5101 E-12 cm3/molecule-sec Half-Life = 0.156 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.873 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 0.423 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 713.7 Log Koc: 2.854 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.338E-004 L/mol-sec Kb Half-Life at pH 8: 164.156 years Kb Half-Life at pH 7: 1641.564 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 3.34 (estimated) Volatilization from Water: Henry LC: 4.58E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.506E+009 hours (1.044E+008 days) Half-Life from Model Lake : 2.734E+010 hours (1.139E+009 days) Removal In Wastewater Treatment: Total removal: 9.87 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.72 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 5.44e-006 1.01 1000 Water 11.9 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.591 8.1e+003 0 Persistence Time: 1.82e+003 hr
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