Try beta.chemspider
- 1 of 3 defined stereocentres
Dimethyl (5R)-2-oxo-5-(2,3,4-trimethoxyphenyl)tetrahydro-3,4-furandicarboxylate
COc1ccc(c(c1OC)OC)[C@H]2C(C(C(=O)O2)C(=O)OC)C(=O)OC
InChI=1S/C17H20O9/c1-21-9-7-6-8(13(22-2)14(9)23-3)12-10(15(18)24-4)11(16(19)25-5)17(20)26-12/h6-7,10-12H,1-5H3/t10?,11?,12-/m0/s1
HSGZNGIRVGXJAP-MCIGGMRASA-N
CSID:319689, http://www.chemspider.com/Chemical-Structure.319689.html (accessed 14:50, Jun 16, 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) = -0.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 452.15 (Adapted Stein & Brown method) Melting Pt (deg C): 147.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.46E-008 (Modified Grain method) Subcooled liquid VP: 4.35E-007 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): 1.223e+004 log Kow used: -0.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 129.77 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.72E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.749E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.48 (KowWin est) Log Kaw used: -12.401 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.921 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4905 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6315 (weeks-months) Biowin4 (Primary Survey Model) : 4.2345 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.2668 Biowin6 (MITI Non-Linear Model): 0.9718 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.4090 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): 5.8E-005 Pa (4.35E-007 mm Hg) Log Koa (Koawin est ): 11.921 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0517 Octanol/air (Koa) model: 0.205 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.651 Mackay model : 0.805 Octanol/air (Koa) model: 0.942 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 206.0965 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.623 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.728 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2162 Log Koc: 3.335 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: -0.48 (estimated) Volatilization from Water: Henry LC: 9.72E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.156E+011 hours (4.817E+009 days) Half-Life from Model Lake : 1.261E+012 hours (5.255E+010 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 4.39e-007 1.25 1000 Water 46.2 900 1000 Soil 53.7 1.8e+003 1000 Sediment 0.089 8.1e+003 0 Persistence Time: 976 hr
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