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7-(1H-Imidazol-1-yl)-2-methyl-5-(2-methyl-2-propanyl)-3-phenylpyrazolo[1,5-a]pyrimidine
Cc1c(c2nc(cc(n2n1)n3ccnc3)C(C)(C)C)c4ccccc4
InChI=1S/C20H21N5/c1-14-18(15-8-6-5-7-9-15)19-22-16(20(2,3)4)12-17(25(19)23-14)24-11-10-21-13-24/h5-13H,1-4H3
JTZBFAQRSOPYPU-UHFFFAOYSA-N
CSID:2664316, http://www.chemspider.com/Chemical-Structure.2664316.html (accessed 15:41, 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) = 4.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.63 (Adapted Stein & Brown method) Melting Pt (deg C): 224.11 (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): 0.6569 log Kow used: 4.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.115 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.10E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.180E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.78 (KowWin est) Log Kaw used: -12.681 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.461 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5886 Biowin2 (Non-Linear Model) : 0.2603 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2018 (months ) Biowin4 (Primary Survey Model) : 3.1525 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0896 Biowin6 (MITI Non-Linear Model): 0.0055 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7493 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 ): 17.461 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.46 Octanol/air (Koa) model: 7.1E+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 = 169.9651 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.755 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 : 1.207E+004 Log Koc: 4.082 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 = 2.984 (BCF = 964.3) log Kow used: 4.78 (estimated) Volatilization from Water: Henry LC: 5.1E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.09E+011 hours (8.708E+009 days) Half-Life from Model Lake : 2.28E+012 hours (9.5E+010 days) Removal In Wastewater Treatment: Total removal: 69.53 percent Total biodegradation: 0.62 percent Total sludge adsorption: 68.91 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 4.3e-006 1.51 1000 Water 6.93 1.44e+003 1000 Soil 80.1 2.88e+003 1000 Sediment 13 1.3e+004 0 Persistence Time: 3.28e+003 hr
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