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2-Methyl-N-(3-methylphenyl)-5-(2-methyl-2-propanyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine
Cc1cccc(c1)Nc2cc(nc3n2nc(c3c4ccccc4)C)C(C)(C)C
InChI=1S/C24H26N4/c1-16-10-9-13-19(14-16)25-21-15-20(24(3,4)5)26-23-22(17(2)27-28(21)23)18-11-7-6-8-12-18/h6-15,25H,1-5H3
BFUAOVQPQCXEOW-UHFFFAOYSA-N
CSID:2803805, http://www.chemspider.com/Chemical-Structure.2803805.html (accessed 15:01, May 21, 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) = 6.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 514.02 (Adapted Stein & Brown method) Melting Pt (deg C): 219.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.02E-010 (Modified Grain method) Subcooled liquid VP: 1.21E-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): 0.00724 log Kow used: 6.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.1279 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.33E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.868E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.80 (KowWin est) Log Kaw used: -10.752 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.552 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3909 Biowin2 (Non-Linear Model) : 0.0507 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9057 (months ) Biowin4 (Primary Survey Model) : 2.9192 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3138 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4943 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): 1.61E-006 Pa (1.21E-008 mm Hg) Log Koa (Koawin est ): 17.552 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.86 Octanol/air (Koa) model: 8.75E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.985 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 400.7738 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.216 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.004E+005 Log Koc: 5.002 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 = 4.537 (BCF = 3.44e+004) log Kow used: 6.80 (estimated) Volatilization from Water: Henry LC: 4.33E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.603E+009 hours (1.084E+008 days) Half-Life from Model Lake : 2.839E+010 hours (1.183E+009 days) Removal In Wastewater Treatment: Total removal: 93.73 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.96 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 0.000103 0.641 1000 Water 1.38 1.44e+003 1000 Soil 43.4 2.88e+003 1000 Sediment 55.2 1.3e+004 0 Persistence Time: 6e+003 hr
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