N-[3-Methyl-1-(6-methyl-4-oxo-1,4-dihydro-2-pyrimidinyl)-1H-pyrazol-5-yl]-2,2-diphenylacetamide
CC1=CC(=O)NC(=N1)N2C(=CC(=N2)C)NC(=O)C(C3=CC=CC=C3)C4=CC=CC=C4
InChI=1S/C23H21N5O2/c1-15-14-20(29)26-23(24-15)28-19(13-16(2)27-28)25-22(30)21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-14,21H,1-2H3,(H,25,30)(H,24,26,29)
FUPVVWCOSSAOJJ-UHFFFAOYSA-N
CSID:6811681, http://www.chemspider.com/Chemical-Structure.6811681.html (accessed 23:06, Dec 4, 2023)
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) = 2.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 712.79 (Adapted Stein & Brown method) Melting Pt (deg C): 312.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.55E-017 (Modified Grain method) Subcooled liquid VP: 7.58E-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): 19.54 log Kow used: 2.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23.756 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.30E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.224E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.57 (KowWin est) Log Kaw used: -15.275 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.845 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1330 Biowin2 (Non-Linear Model) : 0.9917 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1565 (months ) Biowin4 (Primary Survey Model) : 3.3496 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2209 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9514 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): 1.01E-011 Pa (7.58E-014 mm Hg) Log Koa (Koawin est ): 17.845 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.97E+005 Octanol/air (Koa) model: 1.72E+005 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 = 282.9760 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.215 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs 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 : 3.435E+005 Log Koc: 5.536 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 = 1.282 (BCF = 19.15) log Kow used: 2.57 (estimated) Volatilization from Water: Henry LC: 1.3E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.001E+013 hours (3.751E+012 days) Half-Life from Model Lake : 9.82E+014 hours (4.092E+013 days) Removal In Wastewater Treatment: Total removal: 3.31 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.21 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 0.00196 0.874 1000 Water 14.3 1.44e+003 1000 Soil 85.6 2.88e+003 1000 Sediment 0.14 1.3e+004 0 Persistence Time: 2.31e+003 hr
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