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6-Amino-5-fluoro-2(1H)-pyrimidinethione
c1c(c([nH]c(=S)n1)N)F
InChI=1S/C4H4FN3S/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)
ZLHTUSVBAALDNW-UHFFFAOYSA-N
CSID:4957717, http://www.chemspider.com/Chemical-Structure.4957717.html (accessed 08:49, Apr 26, 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) = 0.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 309.29 (Adapted Stein & Brown method) Melting Pt (deg C): 110.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00017 (Modified Grain method) Subcooled liquid VP: 0.00119 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): 3.694e+004 log Kow used: 0.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9126.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.63E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.789E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.39 (KowWin est) Log Kaw used: -2.969 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.359 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0424 Biowin2 (Non-Linear Model) : 0.9914 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8486 (weeks ) Biowin4 (Primary Survey Model) : 3.8870 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4700 Biowin6 (MITI Non-Linear Model): 0.0056 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4849 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): 0.159 Pa (0.00119 mm Hg) Log Koa (Koawin est ): 3.359 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.89E-005 Octanol/air (Koa) model: 5.61E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000682 Mackay model : 0.00151 Octanol/air (Koa) model: 4.49E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 94.2560 E-12 cm3/molecule-sec Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.362 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.455000 E-17 cm3/molecule-sec Half-Life = 2.519 Days (at 7E11 mol/cm3) Half-Life = 60.448 Hrs Fraction sorbed to airborne particulates (phi): 0.0011 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 32.16 Log Koc: 1.507 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: 0.39 (estimated) Volatilization from Water: Henry LC: 2.63E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 28.05 hours (1.169 days) Half-Life from Model Lake : 407 hours (16.96 days) Removal In Wastewater Treatment: Total removal: 3.26 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.74 percent Total to Air: 1.43 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.541 2.61 1000 Water 48.3 360 1000 Soil 51.1 720 1000 Sediment 0.0903 3.24e+003 0 Persistence Time: 294 hr
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