Try beta.chemspider
6-(3-Chlorophenyl)-3-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-amine
COc1ccc(cc1OC)c2cnn3c2ncc(c3N)c4cccc(c4)Cl
InChI=1S/C20H17ClN4O2/c1-26-17-7-6-13(9-18(17)27-2)16-11-24-25-19(22)15(10-23-20(16)25)12-4-3-5-14(21)8-12/h3-11H,22H2,1-2H3
OEXXKYBYCCAYCZ-UHFFFAOYSA-N
CSID:17486186, http://www.chemspider.com/Chemical-Structure.17486186.html (accessed 23:10, 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) = 3.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 556.97 (Adapted Stein & Brown method) Melting Pt (deg C): 239.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.66E-012 (Modified Grain method) Subcooled liquid VP: 9.63E-010 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): 3.163 log Kow used: 3.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.7119 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.97E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.383E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.63 (KowWin est) Log Kaw used: -14.692 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.322 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4139 Biowin2 (Non-Linear Model) : 0.1388 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8998 (months ) Biowin4 (Primary Survey Model) : 3.1788 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1071 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5060 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): 1.28E-007 Pa (9.63E-010 mm Hg) Log Koa (Koawin est ): 18.322 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 23.4 Octanol/air (Koa) model: 5.15E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 236.3568 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.543 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.41E+004 Log Koc: 4.382 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 = 2.099 (BCF = 125.5) log Kow used: 3.63 (estimated) Volatilization from Water: Henry LC: 4.97E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.299E+013 hours (9.579E+011 days) Half-Life from Model Lake : 2.508E+014 hours (1.045E+013 days) Removal In Wastewater Treatment: Total removal: 16.34 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.13 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 3.49e-007 1.09 1000 Water 8.98 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.07 1.3e+004 0 Persistence Time: 2.85e+003 hr
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