Try beta.chemspider
7-(3,5-Dimethyl-1H-pyrazol-1-yl)-5-methyl-3-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine
Cc1ccc(cc1)c2cnn3c2nc(cc3n4c(cc(n4)C)C)C
InChI=1S/C19H19N5/c1-12-5-7-16(8-6-12)17-11-20-24-18(10-13(2)21-19(17)24)23-15(4)9-14(3)22-23/h5-11H,1-4H3
QPFATGHYJMZZPT-UHFFFAOYSA-N
CSID:4087522, http://www.chemspider.com/Chemical-Structure.4087522.html (accessed 04:54, May 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) = 4.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.89 (Adapted Stein & Brown method) Melting Pt (deg C): 205.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.69E-010 (Modified Grain method) Subcooled liquid VP: 6.99E-008 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): 1.347 log Kow used: 4.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19.957 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.61E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.694E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.52 (KowWin est) Log Kaw used: -12.972 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.492 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8151 Biowin2 (Non-Linear Model) : 0.6921 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1984 (months ) Biowin4 (Primary Survey Model) : 3.1157 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0087 Biowin6 (MITI Non-Linear Model): 0.0103 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3190 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): 9.32E-006 Pa (6.99E-008 mm Hg) Log Koa (Koawin est ): 17.492 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.322 Octanol/air (Koa) model: 7.62E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.921 Mackay model : 0.963 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 280.4708 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.458 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.942 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7184 Log Koc: 3.856 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 = 2.778 (BCF = 600) log Kow used: 4.52 (estimated) Volatilization from Water: Henry LC: 2.61E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.996E+011 hours (1.665E+010 days) Half-Life from Model Lake : 4.36E+012 hours (1.817E+011 days) Removal In Wastewater Treatment: Total removal: 57.08 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.55 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 2.08e-007 0.915 1000 Water 7.63 1.44e+003 1000 Soil 84.5 2.88e+003 1000 Sediment 7.89 1.3e+004 0 Persistence Time: 3.1e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight