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2-(3-Chlorophenyl)-N-[5-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-1-methyl-1H-pyrazol-3-yl]acetamide
CCCn1c2c(c(=O)n(c1=O)CCC)nc([nH]2)c3cc(nn3C)NC(=O)Cc4cccc(c4)Cl
InChI=1S/C23H26ClN7O3/c1-4-9-30-21-19(22(33)31(10-5-2)23(30)34)26-20(27-21)16-13-17(28-29(16)3)25-18(32)12-14-7-6-8-15(24)11-14/h6-8,11,13H,4-5,9-10,12H2,1-3H3,(H,26,27)(H,25,28,32)
CVQIXVBGXWASLM-UHFFFAOYSA-N
CSID:19920722, http://www.chemspider.com/Chemical-Structure.19920722.html (accessed 18:43, Apr 25, 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) = 3.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 833.32 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.75E-021 (Modified Grain method) Subcooled liquid VP: 3.97E-017 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): 1.112 log Kow used: 3.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.03336 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.01E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.438E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.41 (KowWin est) Log Kaw used: -19.785 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.195 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5995 Biowin2 (Non-Linear Model) : 0.0685 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7940 (months ) Biowin4 (Primary Survey Model) : 3.1211 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4106 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8678 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): 5.29E-015 Pa (3.97E-017 mm Hg) Log Koa (Koawin est ): 23.195 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.67E+008 Octanol/air (Koa) model: 3.85E+010 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 = 213.8890 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.600 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 2571 Log Koc: 3.410 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 = 1.925 (BCF = 84.19) log Kow used: 3.41 (estimated) Volatilization from Water: Henry LC: 4.01E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.212E+018 hours (1.338E+017 days) Half-Life from Model Lake : 3.504E+019 hours (1.46E+018 days) Removal In Wastewater Treatment: Total removal: 11.14 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.97 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 0.000138 1.2 1000 Water 9.4 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.645 1.3e+004 0 Persistence Time: 2.8e+003 hr
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