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4-Butyl-2-(4,6-dimethyl-2-pyrimidinyl)-5-methyl-2,4-dihydro-3H-pyrazol-3-one
CCCCC1C(=NN(C1=O)c2nc(cc(n2)C)C)C
InChI=1S/C14H20N4O/c1-5-6-7-12-11(4)17-18(13(12)19)14-15-9(2)8-10(3)16-14/h8,12H,5-7H2,1-4H3
YYANIGZSZZJWEO-UHFFFAOYSA-N
CSID:4156718, http://www.chemspider.com/Chemical-Structure.4156718.html (accessed 15:29, Jun 16, 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) = 3.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 408.60 (Adapted Stein & Brown method) Melting Pt (deg C): 169.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.63E-007 (Modified Grain method) Subcooled liquid VP: 5.13E-006 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): 21.46 log Kow used: 3.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 155.07 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.56E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.602E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.49 (KowWin est) Log Kaw used: -4.572 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.062 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8414 Biowin2 (Non-Linear Model) : 0.9097 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7725 (weeks ) Biowin4 (Primary Survey Model) : 3.6041 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1903 Biowin6 (MITI Non-Linear Model): 0.0449 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3623 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): 0.000684 Pa (5.13E-006 mm Hg) Log Koa (Koawin est ): 8.062 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00439 Octanol/air (Koa) model: 2.83E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.137 Mackay model : 0.26 Octanol/air (Koa) model: 0.00226 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.0394 E-12 cm3/molecule-sec Half-Life = 0.562 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.741 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.198 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 738.8 Log Koc: 2.869 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 = 1.991 (BCF = 97.95) log Kow used: 3.49 (estimated) Volatilization from Water: Henry LC: 6.56E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1442 hours (60.07 days) Half-Life from Model Lake : 1.586E+004 hours (661 days) Removal In Wastewater Treatment: Total removal: 12.84 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.62 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.941 13.5 1000 Water 23 360 1000 Soil 75.1 720 1000 Sediment 0.999 3.24e+003 0 Persistence Time: 506 hr
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