- 2 of 2 defined stereocentres
4-Amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2(1H)-pyrimidinone
c1cn(c(=O)nc1N)[C@@H]2CS[C@@H](O2)CO
InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m0/s1
JTEGQNOMFQHVDC-NKWVEPMBSA-N
CSID:54812, http://www.chemspider.com/Chemical-Structure.54812.html (accessed 18:17, May 31, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -2.62 Log Kow (Exper. database match) = -0.93 Exper. Ref: BioByte (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.16 (Adapted Stein & Brown method) Melting Pt (deg C): 164.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.23E-009 (Modified Grain method) Subcooled liquid VP: 2.24E-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): 9366 log Kow used: -0.93 (expkow database) 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: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.63E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.651E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.93 (exp database) Log Kaw used: -15.638 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.708 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4498 Biowin2 (Non-Linear Model) : 0.0719 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8438 (weeks ) Biowin4 (Primary Survey Model) : 3.6367 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2991 Biowin6 (MITI Non-Linear Model): 0.0611 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5494 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): 2.99E-005 Pa (2.24E-007 mm Hg) Log Koa (Koawin est ): 14.708 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.1 Octanol/air (Koa) model: 125 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.784 Mackay model : 0.889 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 178.2929 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.720 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): 0.837 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 19.82 Log Koc: 1.297 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: -0.93 (expkow database) Volatilization from Water: Henry LC: 5.63E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.575E+014 hours (6.561E+012 days) Half-Life from Model Lake : 1.718E+015 hours (7.157E+013 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 7.37e-010 1.43 1000 Water 38.9 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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