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2-[(6-Amino-4-oxo-1,4-dihydro-2-pyrimidinyl)sulfanyl]-N-(4-methyl-2-pyridinyl)acetamide
Cc1ccnc(c1)NC(=O)CSc2[nH]c(cc(=O)n2)N
InChI=1S/C12H13N5O2S/c1-7-2-3-14-9(4-7)16-11(19)6-20-12-15-8(13)5-10(18)17-12/h2-5H,6H2,1H3,(H,14,16,19)(H3,13,15,17,18)
OVLKJHYMKBMHCL-UHFFFAOYSA-N
CSID:779883, http://www.chemspider.com/Chemical-Structure.779883.html (accessed 08:33, Apr 30, 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) = -0.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 613.20 (Adapted Stein & Brown method) Melting Pt (deg C): 265.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.68E-014 (Modified Grain method) Subcooled liquid VP: 3.33E-011 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): 4634 log Kow used: -0.98 (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 : 8.24E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.353E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.98 (KowWin est) Log Kaw used: -17.473 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.493 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8729 Biowin2 (Non-Linear Model) : 0.8337 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2366 (months ) Biowin4 (Primary Survey Model) : 3.5889 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0936 Biowin6 (MITI Non-Linear Model): 0.0098 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3810 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): 4.44E-009 Pa (3.33E-011 mm Hg) Log Koa (Koawin est ): 16.493 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 676 Octanol/air (Koa) model: 7.64E+003 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 = 108.4002 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.184 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 : 5336 Log Koc: 3.727 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: -0.98 (estimated) Volatilization from Water: Henry LC: 8.24E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.213E+016 hours (5.053E+014 days) Half-Life from Model Lake : 1.323E+017 hours (5.513E+015 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 4.71e-008 2.33 1000 Water 49.4 1.44e+003 1000 Soil 50.5 2.88e+003 1000 Sediment 0.0961 1.3e+004 0 Persistence Time: 1.17e+003 hr
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