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N-Cyclohexyl-2-[1-(2-methyl-2-propanyl)-4-oxo-1,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl]acetamide
CC(C)(C)n1c2c(cn1)c(=O)n(cn2)CC(=O)NC3CCCCC3
InChI=1S/C17H25N5O2/c1-17(2,3)22-15-13(9-19-22)16(24)21(11-18-15)10-14(23)20-12-7-5-4-6-8-12/h9,11-12H,4-8,10H2,1-3H3,(H,20,23)
OKARGCUWBHEYBM-UHFFFAOYSA-N
CSID:2495795, http://www.chemspider.com/Chemical-Structure.2495795.html (accessed 14:08, May 4, 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) = 1.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.38 (Adapted Stein & Brown method) Melting Pt (deg C): 228.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.56E-011 (Modified Grain method) Subcooled liquid VP: 3.89E-009 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): 386.5 log Kow used: 1.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 90174 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.26E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.888E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.54 (KowWin est) Log Kaw used: -10.667 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.207 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8261 Biowin2 (Non-Linear Model) : 0.8767 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1462 (months ) Biowin4 (Primary Survey Model) : 3.6270 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2294 Biowin6 (MITI Non-Linear Model): 0.0342 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4632 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): 5.19E-007 Pa (3.89E-009 mm Hg) Log Koa (Koawin est ): 12.207 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.78 Octanol/air (Koa) model: 0.395 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.969 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.5725 E-12 cm3/molecule-sec Half-Life = 0.158 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.899 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 413.7 Log Koc: 2.617 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 = 0.487 (BCF = 3.069) log Kow used: 1.54 (estimated) Volatilization from Water: Henry LC: 5.26E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.026E+009 hours (8.443E+007 days) Half-Life from Model Lake : 2.211E+010 hours (9.211E+008 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 0.00161 3.8 1000 Water 33.8 1.44e+003 1000 Soil 66.1 2.88e+003 1000 Sediment 0.0888 1.3e+004 0 Persistence Time: 1.51e+003 hr
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