- 2 of 2 defined stereocentres
4-Amino-1-[(2R,5S)-5-(hydroxymethyl)tetrahydro-2-furanyl]-2(1H)-pyrimidinone
c1cn(c(=O)nc1N)[C@H]2CC[C@H](O2)CO
InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1
WREGKURFCTUGRC-POYBYMJQSA-N
CSID:22498, http://www.chemspider.com/Chemical-Structure.22498.html (accessed 02:58, Oct 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) = -1.72 Log Kow (Exper. database match) = -1.30 Exper. Ref: Sangster (1993) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 376.77 (Adapted Stein & Brown method) Melting Pt (deg C): 141.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.91E-009 (Modified Grain method) MP (exp database): 217-218 deg C Subcooled liquid VP: 8.82E-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): 2.417e+004 log Kow used: -1.30 (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 : 1.17E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.095E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.30 (exp database) Log Kaw used: -14.320 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.020 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4584 Biowin2 (Non-Linear Model) : 0.0909 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8837 (weeks ) Biowin4 (Primary Survey Model) : 3.6627 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3725 Biowin6 (MITI Non-Linear Model): 0.1219 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4294 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): 0.000118 Pa (8.82E-007 mm Hg) Log Koa (Koawin est ): 13.020 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0255 Octanol/air (Koa) model: 2.57 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.48 Mackay model : 0.671 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 111.4624 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.152 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): 0.575 (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: -1.30 (expkow database) Volatilization from Water: Henry LC: 1.17E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.273E+012 hours (3.03E+011 days) Half-Life from Model Lake : 7.934E+013 hours (3.306E+012 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 2.47e-008 2.27 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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