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7-(4-Cyclopentyl-1-piperazinyl)-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidine
Cc1cc(n2c(n1)c(cn2)c3ccccc3)N4CCN(CC4)C5CCCC5
InChI=1S/C22H27N5/c1-17-15-21(26-13-11-25(12-14-26)19-9-5-6-10-19)27-22(24-17)20(16-23-27)18-7-3-2-4-8-18/h2-4,7-8,15-16,19H,5-6,9-14H2,1H3
HJNGTLTWSHKPES-UHFFFAOYSA-N
CSID:579322, http://www.chemspider.com/Chemical-Structure.579322.html (accessed 11:17, 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) = 4.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 505.95 (Adapted Stein & Brown method) Melting Pt (deg C): 215.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.82E-010 (Modified Grain method) Subcooled liquid VP: 1.94E-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): 6.51 log Kow used: 4.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 893.86 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.92E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.330E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.59 (KowWin est) Log Kaw used: -12.696 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.286 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3477 Biowin2 (Non-Linear Model) : 0.0149 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8379 (months ) Biowin4 (Primary Survey Model) : 2.6865 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2637 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0559 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): 2.59E-006 Pa (1.94E-008 mm Hg) Log Koa (Koawin est ): 17.286 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.16 Octanol/air (Koa) model: 4.74E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.977 Mackay model : 0.989 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 333.3461 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.102 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.771E+004 Log Koc: 4.443 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 = 2.832 (BCF = 678.6) log Kow used: 4.59 (estimated) Volatilization from Water: Henry LC: 4.92E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.263E+011 hours (9.427E+009 days) Half-Life from Model Lake : 2.468E+012 hours (1.028E+011 days) Removal In Wastewater Treatment: Total removal: 60.67 percent Total biodegradation: 0.56 percent Total sludge adsorption: 60.11 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 1.4e-006 0.77 1000 Water 7.47 1.44e+003 1000 Soil 83.5 2.88e+003 1000 Sediment 9.08 1.3e+004 0 Persistence Time: 3.14e+003 hr
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