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N,5-Diisopropyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine
Cc1c(c2nc(cc(n2n1)NC(C)C)C(C)C)c3ccccc3
InChI=1S/C19H24N4/c1-12(2)16-11-17(20-13(3)4)23-19(21-16)18(14(5)22-23)15-9-7-6-8-10-15/h6-13,20H,1-5H3
GUOZJHLUHNKPKZ-UHFFFAOYSA-N
CSID:1533706, http://www.chemspider.com/Chemical-Structure.1533706.html (accessed 21:57, Jul 6, 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) = 5.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.08 (Adapted Stein & Brown method) Melting Pt (deg C): 184.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2E-008 (Modified Grain method) Subcooled liquid VP: 9.16E-007 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): 0.5434 log Kow used: 5.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35.236 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.07E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.494E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.04 (KowWin est) Log Kaw used: -10.072 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.112 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6044 Biowin2 (Non-Linear Model) : 0.4195 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2549 (weeks-months) Biowin4 (Primary Survey Model) : 3.1622 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3311 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7334 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): 0.000122 Pa (9.16E-007 mm Hg) Log Koa (Koawin est ): 15.112 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0246 Octanol/air (Koa) model: 318 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.47 Mackay model : 0.663 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 224.1745 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.573 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.566 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.522E+004 Log Koc: 4.402 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 = 3.181 (BCF = 1518) log Kow used: 5.04 (estimated) Volatilization from Water: Henry LC: 2.07E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.967E+008 hours (2.07E+007 days) Half-Life from Model Lake : 5.419E+009 hours (2.258E+008 days) Removal In Wastewater Treatment: Total removal: 78.93 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.25 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 2.73e-005 1.15 1000 Water 7.94 900 1000 Soil 72.2 1.8e+003 1000 Sediment 19.8 8.1e+003 0 Persistence Time: 2.27e+003 hr
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