- 6 of 6 defined stereocentres
(5S)-5-Ethyl-1-(alpha-D-glucopyranosyl)-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione
CC[C@@]1(C(=O)NC(=O)N(C1=O)[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)c3ccccc3
InChI=1S/C18H22N2O8/c1-2-18(9-6-4-3-5-7-9)15(25)19-17(27)20(16(18)26)14-13(24)12(23)11(22)10(8-21)28-14/h3-7,10-14,21-24H,2,8H2,1H3,(H,19,25,27)/t10-,11-,12+,13-,14+,18+/m1/s1
KKRIJCSEOJCKLM-AAFQZVJASA-N
CSID:156720, http://www.chemspider.com/Chemical-Structure.156720.html (accessed 03:20, Apr 19, 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) = -0.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 774.78 (Adapted Stein & Brown method) Melting Pt (deg C): 340.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.87E-024 (Modified Grain method) Subcooled liquid VP: 7.34E-021 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): 4137 log Kow used: -0.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.61E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.346E-028 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.11 (KowWin est) Log Kaw used: -21.972 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.862 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7915 Biowin2 (Non-Linear Model) : 0.1864 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7687 (weeks ) Biowin4 (Primary Survey Model) : 3.6382 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4550 Biowin6 (MITI Non-Linear Model): 0.0237 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6864 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): 9.79E-019 Pa (7.34E-021 mm Hg) Log Koa (Koawin est ): 21.862 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.07E+012 Octanol/air (Koa) model: 1.79E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 123.0868 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.043 Hrs Ozone Reaction: No Ozone Reaction Estimation 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]: 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: -0.11 (estimated) Volatilization from Water: Henry LC: 2.61E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.455E+020 hours (1.856E+019 days) Half-Life from Model Lake : 4.86E+021 hours (2.025E+020 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 0.0202 2.09 1000 Water 39.2 360 1000 Soil 60.7 720 1000 Sediment 0.0722 3.24e+003 0 Persistence Time: 555 hr
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