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N-[4-(4-Butyryl-1-piperazinyl)phenyl]-4-biphenylcarboxamide
CCCC(=O)N1CCN(CC1)c2ccc(cc2)NC(=O)c3ccc(cc3)c4ccccc4
InChI=1S/C27H29N3O2/c1-2-6-26(31)30-19-17-29(18-20-30)25-15-13-24(14-16-25)28-27(32)23-11-9-22(10-12-23)21-7-4-3-5-8-21/h3-5,7-16H,2,6,17-20H2,1H3,(H,28,32)
ZWBKFYFMYIHJKT-UHFFFAOYSA-N
CSID:2222509, http://www.chemspider.com/Chemical-Structure.2222509.html (accessed 11:24, May 4, 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) = 4.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 646.30 (Adapted Stein & Brown method) Melting Pt (deg C): 280.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.64E-015 (Modified Grain method) Subcooled liquid VP: 4.48E-012 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): 0.2058 log Kow used: 4.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.059777 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.79E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.815E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.68 (KowWin est) Log Kaw used: -13.136 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.816 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8871 Biowin2 (Non-Linear Model) : 0.8695 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9131 (months ) Biowin4 (Primary Survey Model) : 3.3586 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1064 Biowin6 (MITI Non-Linear Model): 0.0041 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9046 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): 5.97E-010 Pa (4.48E-012 mm Hg) Log Koa (Koawin est ): 17.816 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.02E+003 Octanol/air (Koa) model: 1.61E+005 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 = 133.6006 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.961 Hrs 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 : 4.487E+005 Log Koc: 5.652 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 = 2.907 (BCF = 807.9) log Kow used: 4.68 (estimated) Volatilization from Water: Henry LC: 1.79E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.763E+011 hours (2.818E+010 days) Half-Life from Model Lake : 7.378E+012 hours (3.074E+011 days) Removal In Wastewater Treatment: Total removal: 65.05 percent Total biodegradation: 0.59 percent Total sludge adsorption: 64.46 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 0.00283 1.92 1000 Water 7.46 1.44e+003 1000 Soil 81.4 2.88e+003 1000 Sediment 11.1 1.3e+004 0 Persistence Time: 3.08e+003 hr
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