Try beta.chemspider
2,5-Bis(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine
Cc1ccc(cc1)c2cc(n3c(n2)cc(n3)c4ccc(cc4)C)N
InChI=1S/C20H18N4/c1-13-3-7-15(8-4-13)17-11-19(21)24-20(22-17)12-18(23-24)16-9-5-14(2)6-10-16/h3-12H,21H2,1-2H3
VGKDHOOUDAAVOG-UHFFFAOYSA-N
CSID:584804, http://www.chemspider.com/Chemical-Structure.584804.html (accessed 09:18, Apr 29, 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) = 4.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 514.17 (Adapted Stein & Brown method) Melting Pt (deg C): 219.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-010 (Modified Grain method) Subcooled liquid VP: 1.2E-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): 1.633 log Kow used: 4.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.217 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.33E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.559E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.44 (KowWin est) Log Kaw used: -12.021 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.461 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4735 Biowin2 (Non-Linear Model) : 0.0990 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2198 (months ) Biowin4 (Primary Survey Model) : 3.1487 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2158 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1396 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): 1.6E-006 Pa (1.2E-008 mm Hg) Log Koa (Koawin est ): 16.461 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.87 Octanol/air (Koa) model: 7.1E+003 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 = 208.5768 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.615 Hrs 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 : 7.243E+004 Log Koc: 4.860 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 = 2.719 (BCF = 523.3) log Kow used: 4.44 (estimated) Volatilization from Water: Henry LC: 2.33E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.455E+010 hours (1.856E+009 days) Half-Life from Model Lake : 4.86E+011 hours (2.025E+010 days) Removal In Wastewater Treatment: Total removal: 52.84 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.34 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 1.12e-005 1.23 1000 Water 7.8 1.44e+003 1000 Soil 85.5 2.88e+003 1000 Sediment 6.7 1.3e+004 0 Persistence Time: 3.06e+003 hr
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