5-Methyl-7-(2-methyl-2-propanyl)-3-phenylpyrazolo[1,5-a]pyrimidine
Cc1cc(n2c(n1)c(cn2)c3ccccc3)C(C)(C)C
InChI=1S/C17H19N3/c1-12-10-15(17(2,3)4)20-16(19-12)14(11-18-20)13-8-6-5-7-9-13/h5-11H,1-4H3
DOCCTKRYKIWGID-UHFFFAOYSA-N
CSID:719828, http://www.chemspider.com/Chemical-Structure.719828.html (accessed 08:26, Apr 19, 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) = 4.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 396.58 (Adapted Stein & Brown method) Melting Pt (deg C): 158.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.28E-007 (Modified Grain method) Subcooled liquid VP: 1.01E-005 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): 1.139 log Kow used: 4.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.287 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.01E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.312E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.96 (KowWin est) Log Kaw used: -7.085 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.045 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6200 Biowin2 (Non-Linear Model) : 0.4734 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3478 (weeks-months) Biowin4 (Primary Survey Model) : 3.2478 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0905 Biowin6 (MITI Non-Linear Model): 0.0285 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5585 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): 0.00135 Pa (1.01E-005 mm Hg) Log Koa (Koawin est ): 12.045 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00223 Octanol/air (Koa) model: 0.272 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0745 Mackay model : 0.151 Octanol/air (Koa) model: 0.956 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 120.6638 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.064 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.113 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5325 Log Koc: 3.726 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 = 3.115 (BCF = 1304) log Kow used: 4.96 (estimated) Volatilization from Water: Henry LC: 2.01E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.745E+005 hours (1.977E+004 days) Half-Life from Model Lake : 5.177E+006 hours (2.157E+005 days) Removal In Wastewater Treatment: Total removal: 76.39 percent Total biodegradation: 0.67 percent Total sludge adsorption: 75.73 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 0.0114 2.13 1000 Water 8.93 900 1000 Soil 72.3 1.8e+003 1000 Sediment 18.7 8.1e+003 0 Persistence Time: 2.02e+003 hr
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