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N-[3-(4-Methylphenyl)-1-phenyl-1H-pyrazol-5-yl]-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide
Cc1ccc(cc1)c2cc(n(n2)c3ccccc3)NC(=O)CN4CCN(CC4)c5ncccn5
InChI=1S/C26H27N7O/c1-20-8-10-21(11-9-20)23-18-24(33(30-23)22-6-3-2-4-7-22)29-25(34)19-31-14-16-32(17-15-31)26-27-12-5-13-28-26/h2-13,18H,14-17,19H2,1H3,(H,29,34)
ZSVHDNPKUKUXPM-UHFFFAOYSA-N
CSID:11044464, http://www.chemspider.com/Chemical-Structure.11044464.html (accessed 09:15, May 20, 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) = 3.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 680.20 (Adapted Stein & Brown method) Melting Pt (deg C): 296.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.28E-016 (Modified Grain method) Subcooled liquid VP: 5.64E-013 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): 1.884 log Kow used: 3.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.832 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.69E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.672E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.37 (KowWin est) Log Kaw used: -18.161 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.531 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5140 Biowin2 (Non-Linear Model) : 0.0568 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5802 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7592 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4036 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.7297 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): 7.52E-011 Pa (5.64E-013 mm Hg) Log Koa (Koawin est ): 21.531 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.99E+004 Octanol/air (Koa) model: 8.34E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 315.3867 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.418 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.182E+005 Log Koc: 5.339 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 = 1.893 (BCF = 78.13) log Kow used: 3.37 (estimated) Volatilization from Water: Henry LC: 1.69E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.378E+016 hours (3.074E+015 days) Half-Life from Model Lake : 8.049E+017 hours (3.354E+016 days) Removal In Wastewater Treatment: Total removal: 10.40 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.23 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 1.09e-007 0.814 1000 Water 5.15 4.32e+003 1000 Soil 94.5 8.64e+003 1000 Sediment 0.391 3.89e+004 0 Persistence Time: 7.37e+003 hr
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