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N-{6-Amino-2-[(2-amino-2-oxoethyl)sulfanyl]-4-oxo-1,4-dihydro-5-pyrimidinyl}-2-fluorobenzamide
O=C2/N=C(/SCC(=O)N)N\C(=C2\NC(=O)c1ccccc1F)N
InChI=1S/C13H12FN5O3S/c14-7-4-2-1-3-6(7)11(21)17-9-10(16)18-13(19-12(9)22)23-5-8(15)20/h1-4H,5H2,(H2,15,20)(H,17,21)(H3,16,18,19,22)
WYMAJBVJAPTMPF-UHFFFAOYSA-N
CSID:5805889, http://www.chemspider.com/Chemical-Structure.5805889.html (accessed 14:45, Jun 16, 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) = -1.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 703.95 (Adapted Stein & Brown method) Melting Pt (deg C): 307.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.86E-017 (Modified Grain method) Subcooled liquid VP: 1.31E-013 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): 1.204e+004 log Kow used: -1.78 (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: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.32E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.266E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.78 (KowWin est) Log Kaw used: -19.867 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.087 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3511 Biowin2 (Non-Linear Model) : 0.0030 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9628 (months ) Biowin4 (Primary Survey Model) : 3.8287 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0948 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4781 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): 1.75E-011 Pa (1.31E-013 mm Hg) Log Koa (Koawin est ): 18.087 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.72E+005 Octanol/air (Koa) model: 3E+005 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 = 109.2064 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.175 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7952 Log Koc: 3.900 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: -1.78 (estimated) Volatilization from Water: Henry LC: 3.32E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.239E+018 hours (1.35E+017 days) Half-Life from Model Lake : 3.533E+019 hours (1.472E+018 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 6.27e-008 2.32 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
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