- 2 of 2 defined stereocentres
[(2S,5R)-5-(2,4-Dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-4-oxotetrahydro-2-furanyl]methyl benzoate
c1ccc(cc1)C(=O)OC[C@@H]2CC(=O)[C@@H](O2)n3ccc(=O)[nH]c3=O
InChI=1S/C16H14N2O6/c19-12-8-11(9-23-15(21)10-4-2-1-3-5-10)24-14(12)18-7-6-13(20)17-16(18)22/h1-7,11,14H,8-9H2,(H,17,20,22)/t11-,14+/m0/s1
MQELLKXJZDZGMV-SMDDNHRTSA-N
CSID:2339909, http://www.chemspider.com/Chemical-Structure.2339909.html (accessed 21:15, Dec 3, 2023)
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) = 0.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 594.27 (Adapted Stein & Brown method) Melting Pt (deg C): 256.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.08E-013 (Modified Grain method) Subcooled liquid VP: 1.04E-010 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): 2761 log Kow used: 0.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2843.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.17E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.848E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.55 (KowWin est) Log Kaw used: -13.320 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.870 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5520 Biowin2 (Non-Linear Model) : 0.5780 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6003 (weeks-months) Biowin4 (Primary Survey Model) : 3.5731 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3399 Biowin6 (MITI Non-Linear Model): 0.0588 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0623 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): 1.39E-008 Pa (1.04E-010 mm Hg) Log Koa (Koawin est ): 13.870 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 216 Octanol/air (Koa) model: 18.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 71.4085 E-12 cm3/molecule-sec Half-Life = 0.150 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.797 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.224E-002 L/mol-sec Kb Half-Life at pH 8: 97.540 days Kb Half-Life at pH 7: 2.670 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.55 (estimated) Volatilization from Water: Henry LC: 1.17E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.095E+011 hours (3.789E+010 days) Half-Life from Model Lake : 9.921E+012 hours (4.134E+011 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.000238 3.51 1000 Water 44.2 900 1000 Soil 55.8 1.8e+003 1000 Sediment 0.0877 8.1e+003 0 Persistence Time: 1e+003 hr
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