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[4-(5-Isopropyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-1-piperazinyl]acetonitrile
N#CCN4CCN(c3cc(nc2c(c1ccccc1)c(nn23)C)C(C)C)CC4
InChI=1S/C22H26N6/c1-16(2)19-15-20(27-13-11-26(10-9-23)12-14-27)28-22(24-19)21(17(3)25-28)18-7-5-4-6-8-18/h4-8,15-16H,10-14H2,1-3H3
ZVQZRNSMZIHAAX-UHFFFAOYSA-N
CSID:6375898, http://www.chemspider.com/Chemical-Structure.6375898.html (accessed 22:03, 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) = 3.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 541.41 (Adapted Stein & Brown method) Melting Pt (deg C): 231.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.44E-011 (Modified Grain method) Subcooled liquid VP: 2.42E-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): 14.17 log Kow used: 3.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5160 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.90E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.007E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.79 (KowWin est) Log Kaw used: -15.926 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.716 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7032 Biowin2 (Non-Linear Model) : 0.6990 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6519 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5341 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2898 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7344 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): 3.23E-007 Pa (2.42E-009 mm Hg) Log Koa (Koawin est ): 19.716 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.3 Octanol/air (Koa) model: 1.28E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 250.1844 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.513 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.721E+004 Log Koc: 4.571 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 = 2.217 (BCF = 164.6) log Kow used: 3.79 (estimated) Volatilization from Water: Henry LC: 2.9E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.907E+014 hours (1.628E+013 days) Half-Life from Model Lake : 4.262E+015 hours (1.776E+014 days) Removal In Wastewater Treatment: Total removal: 21.47 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.22 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 2.81e-009 1.03 1000 Water 4.29 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 1.05 3.89e+004 0 Persistence Time: 7.93e+003 hr
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