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2-[(6-Amino-4-oxo-1,4-dihydro-2-pyrimidinyl)sulfanyl]-N-(3-methoxyphenyl)acetamide
COc1cccc(c1)NC(=O)CSc2[nH]c(cc(=O)n2)N
InChI=1S/C13H14N4O3S/c1-20-9-4-2-3-8(5-9)15-12(19)7-21-13-16-10(14)6-11(18)17-13/h2-6H,7H2,1H3,(H,15,19)(H3,14,16,17,18)
CHLHSHNLERJUFP-UHFFFAOYSA-N
CSID:830709, http://www.chemspider.com/Chemical-Structure.830709.html (accessed 07:52, May 10, 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) = -0.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 619.82 (Adapted Stein & Brown method) Melting Pt (deg C): 268.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.72E-014 (Modified Grain method) Subcooled liquid VP: 2.23E-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): 2759 log Kow used: -0.82 (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 : 3.38E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.896E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.82 (KowWin est) Log Kaw used: -15.860 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.040 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0976 Biowin2 (Non-Linear Model) : 0.9911 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4343 (weeks-months) Biowin4 (Primary Survey Model) : 3.7316 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2448 Biowin6 (MITI Non-Linear Model): 0.0312 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1147 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): 2.97E-009 Pa (2.23E-011 mm Hg) Log Koa (Koawin est ): 15.040 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.01E+003 Octanol/air (Koa) model: 269 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 = 239.8797 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.535 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 : 2345 Log Koc: 3.370 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: -0.82 (estimated) Volatilization from Water: Henry LC: 3.38E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.032E+014 hours (1.263E+013 days) Half-Life from Model Lake : 3.307E+015 hours (1.378E+014 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 3.52e-006 1.06 1000 Water 46.4 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 974 hr
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