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N-[3-(1H-Imidazol-1-yl)propyl]-2-methyl-3-phenyl-5-propylpyrazolo[1,5-a]pyrimidin-7-amine
CCCc1cc(n2c(n1)c(c(n2)C)c3ccccc3)NCCCn4ccnc4
InChI=1S/C22H26N6/c1-3-8-19-15-20(24-11-7-13-27-14-12-23-16-27)28-22(25-19)21(17(2)26-28)18-9-5-4-6-10-18/h4-6,9-10,12,14-16,24H,3,7-8,11,13H2,1-2H3
DGRPYNIHNJXTIL-UHFFFAOYSA-N
CSID:4071927, http://www.chemspider.com/Chemical-Structure.4071927.html (accessed 22:52, Jun 15, 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): 574.09 (Adapted Stein & Brown method) Melting Pt (deg C): 247.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.35E-012 (Modified Grain method) Subcooled liquid VP: 3.48E-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): 0.2549 log Kow used: 4.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.291 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.25E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.610E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.96 (KowWin est) Log Kaw used: -13.036 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.996 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5729 Biowin2 (Non-Linear Model) : 0.2205 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1090 (months ) Biowin4 (Primary Survey Model) : 3.0669 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3019 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5516 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): 4.64E-008 Pa (3.48E-010 mm Hg) Log Koa (Koawin est ): 17.996 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 64.7 Octanol/air (Koa) model: 2.43E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 255.2342 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.503 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.312E+004 Log Koc: 4.920 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 = 3.120 (BCF = 1318) log Kow used: 4.96 (estimated) Volatilization from Water: Henry LC: 2.25E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.036E+011 hours (2.098E+010 days) Half-Life from Model Lake : 5.493E+012 hours (2.289E+011 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 3.75e-005 1.01 1000 Water 6.31 1.44e+003 1000 Soil 76 2.88e+003 1000 Sediment 17.7 1.3e+004 0 Persistence Time: 3.45e+003 hr
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