Try beta.chemspider
2-{[6-Amino-1-(3-methylphenyl)-4-oxo-1,4-dihydro-2-pyrimidinyl]sulfanyl}-N-(4-sulfamoylphenyl)acetamide
Cc1cccc(c1)n2c(cc(=O)nc2SCC(=O)Nc3ccc(cc3)S(=O)(=O)N)N
InChI=1S/C19H19N5O4S2/c1-12-3-2-4-14(9-12)24-16(20)10-17(25)23-19(24)29-11-18(26)22-13-5-7-15(8-6-13)30(21,27)28/h2-10H,11,20H2,1H3,(H,22,26)(H2,21,27,28)
LQHRASVRSMVVPA-UHFFFAOYSA-N
CSID:2407294, http://www.chemspider.com/Chemical-Structure.2407294.html (accessed 06:30, May 13, 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) = 1.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 720.10 (Adapted Stein & Brown method) Melting Pt (deg C): 315.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.62E-017 (Modified Grain method) Subcooled liquid VP: 4.82E-014 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): 194.4 log Kow used: 1.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 609.85 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.54E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.900E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.07 (KowWin est) Log Kaw used: -17.984 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.054 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9541 Biowin2 (Non-Linear Model) : 0.7428 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1100 (months ) Biowin4 (Primary Survey Model) : 3.3851 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2905 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7372 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): 6.43E-012 Pa (4.82E-014 mm Hg) Log Koa (Koawin est ): 19.054 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.67E+005 Octanol/air (Koa) model: 2.78E+006 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 = 74.3185 E-12 cm3/molecule-sec Half-Life = 0.144 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.727 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 : 1.887E+005 Log Koc: 5.276 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 = 0.123 (BCF = 1.327) log Kow used: 1.07 (estimated) Volatilization from Water: Henry LC: 2.54E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.865E+016 hours (2.027E+015 days) Half-Life from Model Lake : 5.308E+017 hours (2.211E+016 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 1.22e-005 3.38 1000 Water 42.3 1.44e+003 1000 Soil 57.6 2.88e+003 1000 Sediment 0.092 1.3e+004 0 Persistence Time: 1.31e+003 hr
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