- 3 of 3 defined stereocentres
(2R,3S,5R)-5-(5-Methyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-2-[(methylperoxy)methyl]tetrahydro-3-furanyl acetate
Cc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)COOC)OC(=O)C
InChI=1S/C13H18N2O7/c1-7-5-15(13(18)14-12(7)17)11-4-9(21-8(2)16)10(22-11)6-20-19-3/h5,9-11H,4,6H2,1-3H3,(H,14,17,18)/t9-,10+,11+/m0/s1
GEPZYEHBJZJNEL-HBNTYKKESA-N
CSID:170377, http://www.chemspider.com/Chemical-Structure.170377.html (accessed 10:40, Mar 29, 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): 531.95 (Adapted Stein & Brown method) Melting Pt (deg C): 227.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.84E-011 (Modified Grain method) Subcooled liquid VP: 4.23E-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): 304.8 log Kow used: 0.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 950.09 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Peroxy Acids Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.39E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.853E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.25 (KowWin est) Log Kaw used: -13.583 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.833 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4247 Biowin2 (Non-Linear Model) : 0.3091 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6362 (weeks-months) Biowin4 (Primary Survey Model) : 3.6135 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2362 Biowin6 (MITI Non-Linear Model): 0.0210 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4628 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): 5.64E-007 Pa (4.23E-009 mm Hg) Log Koa (Koawin est ): 13.833 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.32 Octanol/air (Koa) model: 16.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 75.2746 E-12 cm3/molecule-sec Half-Life = 0.142 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.705 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 34.29 Log Koc: 1.535 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.069E-002 L/mol-sec Kb Half-Life at pH 8: 261.386 days Kb Half-Life at pH 7: 7.156 years 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: 6.39E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.624E+012 hours (6.768E+010 days) Half-Life from Model Lake : 1.772E+013 hours (7.384E+011 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 2.78e-006 2.99 1000 Water 45.3 900 1000 Soil 54.6 1.8e+003 1000 Sediment 0.0884 8.1e+003 0 Persistence Time: 988 hr
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