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7-(4-Cyclopentyl-1-piperazinyl)-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine
Cc1cc(n2c(n1)c(c(n2)C)c3ccccc3)N4CCN(CC4)C5CCCC5
InChI=1S/C23H29N5/c1-17-16-21(27-14-12-26(13-15-27)20-10-6-7-11-20)28-23(24-17)22(18(2)25-28)19-8-4-3-5-9-19/h3-5,8-9,16,20H,6-7,10-15H2,1-2H3
JWCAQPCRZSXATE-UHFFFAOYSA-N
CSID:579324, http://www.chemspider.com/Chemical-Structure.579324.html (accessed 20:47, Jul 1, 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) = 5.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 517.55 (Adapted Stein & Brown method) Melting Pt (deg C): 220.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.95E-011 (Modified Grain method) Subcooled liquid VP: 9.85E-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): 1.822 log Kow used: 5.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 276.98 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.43E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.156E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.13 (KowWin est) Log Kaw used: -12.654 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.784 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3957 Biowin2 (Non-Linear Model) : 0.0215 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7320 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5978 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2722 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.3322 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): 1.31E-006 Pa (9.85E-009 mm Hg) Log Koa (Koawin est ): 17.784 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.28 Octanol/air (Koa) model: 1.49E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 333.4821 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.093 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.581E+004 Log Koc: 4.661 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 = 3.253 (BCF = 1791) log Kow used: 5.13 (estimated) Volatilization from Water: Henry LC: 5.43E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.089E+011 hours (8.706E+009 days) Half-Life from Model Lake : 2.279E+012 hours (9.497E+010 days) Removal In Wastewater Treatment: Total removal: 81.42 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.72 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 9.95e-007 0.77 1000 Water 2.67 4.32e+003 1000 Soil 80.1 8.64e+003 1000 Sediment 17.3 3.89e+004 0 Persistence Time: 9.82e+003 hr
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