Try beta.chemspider
1-{[5-(4-Chlorophenyl)-1H-pyrazol-4-yl]methyl}-4-phenylpiperazine
c1ccc(cc1)N2CCN(CC2)Cc3cn[nH]c3c4ccc(cc4)Cl
InChI=1S/C20H21ClN4/c21-18-8-6-16(7-9-18)20-17(14-22-23-20)15-24-10-12-25(13-11-24)19-4-2-1-3-5-19/h1-9,14H,10-13,15H2,(H,22,23)
FQZUEZVCAMNNAE-UHFFFAOYSA-N
CSID:3165563, http://www.chemspider.com/Chemical-Structure.3165563.html (accessed 06:04, May 10, 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) = 3.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.18 (Adapted Stein & Brown method) Melting Pt (deg C): 221.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.08E-011 (Modified Grain method) Subcooled liquid VP: 8.95E-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): 53.01 log Kow used: 3.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 48.135 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.83E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.201E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.58 (KowWin est) Log Kaw used: -11.495 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.075 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1147 Biowin2 (Non-Linear Model) : 0.0013 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7252 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6022 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3957 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9394 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): 1.19E-006 Pa (8.95E-009 mm Hg) Log Koa (Koawin est ): 15.075 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.51 Octanol/air (Koa) model: 292 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 317.4223 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.261 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.262E+004 Log Koc: 4.797 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 = 2.058 (BCF = 114.2) log Kow used: 3.58 (estimated) Volatilization from Water: Henry LC: 7.83E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.405E+010 hours (5.853E+008 days) Half-Life from Model Lake : 1.532E+011 hours (6.385E+009 days) Removal In Wastewater Treatment: Total removal: 14.98 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.78 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 2.02e-005 0.809 1000 Water 4.64 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.632 3.89e+004 0 Persistence Time: 7.68e+003 hr
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