- Charge
4-Ammonio-1-[2-deoxy-2-(fluoromethylene)pentofuranosyl]-2-oxo-1,2-dihydropyrimidin-1-ium
C1=C[NH+](C(=NC1=[NH2+])O)[C@H]2C(=CF)[C@H]([C@@H](O2)CO)O
InChI=1S/C10H12FN3O4/c11-3-5-8(16)6(4-15)18-9(5)14-2-1-7(12)13-10(14)17/h1-3,6,8-9,15-16H,4H2,(H2,12,13,17)/p+2
GFFXZLZWLOBBLO-UHFFFAOYSA-P
CSID:21234989, http://www.chemspider.com/Chemical-Structure.21234989.html (accessed 21:33, 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) = -2.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 447.50 (Adapted Stein & Brown method) Melting Pt (deg C): 188.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.96E-011 (Modified Grain method) Subcooled liquid VP: 9.95E-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): 1e+006 log Kow used: -2.81 (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: Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.73E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.634E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.81 (KowWin est) Log Kaw used: -13.150 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.340 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5952 Biowin2 (Non-Linear Model) : 0.1373 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9420 (weeks ) Biowin4 (Primary Survey Model) : 3.7258 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3933 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7681 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): 1.33E-007 Pa (9.95E-010 mm Hg) Log Koa (Koawin est ): 10.340 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 22.6 Octanol/air (Koa) model: 0.00537 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 0.301 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 209.7693 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.612 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 3.132500 E-17 cm3/molecule-sec Half-Life = 0.366 Days (at 7E11 mol/cm3) Half-Life = 8.780 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (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: -2.81 (estimated) Volatilization from Water: Henry LC: 1.73E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.428E+011 hours (2.262E+010 days) Half-Life from Model Lake : 5.921E+012 hours (2.467E+011 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 4.57e-005 1.07 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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