- 2 of 2 defined stereocentres
Methyl (2R,3R)-2-(3,4-dimethoxyphenyl)-5-oxotetrahydro-3-furancarboxylate
COc1ccc(cc1OC)[C@H]2[C@@H](CC(=O)O2)C(=O)OC
InChI=1S/C14H16O6/c1-17-10-5-4-8(6-11(10)18-2)13-9(14(16)19-3)7-12(15)20-13/h4-6,9,13H,7H2,1-3H3/t9-,13+/m1/s1
USCRXCPMYUIYBB-RNCFNFMXSA-N
CSID:19982130, http://www.chemspider.com/Chemical-Structure.19982130.html (accessed 16:52, 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) = 0.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 399.24 (Adapted Stein & Brown method) Melting Pt (deg C): 135.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.65E-007 (Modified Grain method) Subcooled liquid VP: 8.67E-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): 1.098e+004 log Kow used: 0.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 184.12 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.90E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.234E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.19 (KowWin est) Log Kaw used: -8.550 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.740 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2263 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7440 (weeks-months) Biowin4 (Primary Survey Model) : 4.0555 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0045 Biowin6 (MITI Non-Linear Model): 0.9405 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9633 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): 0.00116 Pa (8.67E-006 mm Hg) Log Koa (Koawin est ): 8.740 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0026 Octanol/air (Koa) model: 0.000135 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0857 Mackay model : 0.172 Octanol/air (Koa) model: 0.0107 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 49.2611 E-12 cm3/molecule-sec Half-Life = 0.217 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.606 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.129 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 66.68 Log Koc: 1.824 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: 0.19 (estimated) Volatilization from Water: Henry LC: 6.9E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.421E+007 hours (5.919E+005 days) Half-Life from Model Lake : 1.55E+008 hours (6.457E+006 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 0.00106 5.21 1000 Water 45.4 900 1000 Soil 54.5 1.8e+003 1000 Sediment 0.0885 8.1e+003 0 Persistence Time: 985 hr
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