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7-(2-Methyl-1H-imidazol-1-yl)-3-phenyl-5-propylpyrazolo[1,5-a]pyrimidine
CCCc1cc(n2c(n1)c(cn2)c3ccccc3)n4ccnc4C
InChI=1S/C19H19N5/c1-3-7-16-12-18(23-11-10-20-14(23)2)24-19(22-16)17(13-21-24)15-8-5-4-6-9-15/h4-6,8-13H,3,7H2,1-2H3
VMUYEVCUSJYCBI-UHFFFAOYSA-N
CSID:4092309, http://www.chemspider.com/Chemical-Structure.4092309.html (accessed 23:00, 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) = 4.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.63 (Adapted Stein & Brown method) Melting Pt (deg C): 224.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.79E-011 (Modified Grain method) Subcooled liquid VP: 6.5E-009 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): 1.68 log Kow used: 4.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.913 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.84E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.191E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.40 (KowWin est) Log Kaw used: -12.804 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.204 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8339 Biowin2 (Non-Linear Model) : 0.8108 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3701 (weeks-months) Biowin4 (Primary Survey Model) : 3.2576 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1226 Biowin6 (MITI Non-Linear Model): 0.0072 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3517 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): 8.67E-007 Pa (6.5E-009 mm Hg) Log Koa (Koawin est ): 17.204 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.46 Octanol/air (Koa) model: 3.93E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 177.7076 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.722 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9760 Log Koc: 3.989 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 = 2.692 (BCF = 491.6) log Kow used: 4.40 (estimated) Volatilization from Water: Henry LC: 3.84E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.716E+011 hours (1.132E+010 days) Half-Life from Model Lake : 2.963E+012 hours (1.235E+011 days) Removal In Wastewater Treatment: Total removal: 50.68 percent Total biodegradation: 0.48 percent Total sludge adsorption: 50.20 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 5.42e-006 1.44 1000 Water 10.3 900 1000 Soil 83.6 1.8e+003 1000 Sediment 6.12 8.1e+003 0 Persistence Time: 1.96e+003 hr
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