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N-(2-{[4-(2,3-Dimethylphenyl)-1-piperazinyl]carbonyl}phenyl)acetamide
Cc1cccc(c1C)N2CCN(CC2)C(=O)c3ccccc3NC(=O)C
InChI=1S/C21H25N3O2/c1-15-7-6-10-20(16(15)2)23-11-13-24(14-12-23)21(26)18-8-4-5-9-19(18)22-17(3)25/h4-10H,11-14H2,1-3H3,(H,22,25)
UZPCUJNSOHXQAO-UHFFFAOYSA-N
CSID:974259, http://www.chemspider.com/Chemical-Structure.974259.html (accessed 23:27, Apr 25, 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) = 3.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 548.06 (Adapted Stein & Brown method) Melting Pt (deg C): 235.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.89E-012 (Modified Grain method) Subcooled liquid VP: 1.63E-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): 9.868 log Kow used: 3.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.743 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.61E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.166E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.27 (KowWin est) Log Kaw used: -12.182 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.452 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9046 Biowin2 (Non-Linear Model) : 0.9115 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9096 (months ) Biowin4 (Primary Survey Model) : 3.3265 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0548 Biowin6 (MITI Non-Linear Model): 0.0138 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.3457 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): 2.17E-007 Pa (1.63E-009 mm Hg) Log Koa (Koawin est ): 15.452 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 13.8 Octanol/air (Koa) model: 695 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 246.1624 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.521 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9300 Log Koc: 3.968 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 = 1.815 (BCF = 65.27) log Kow used: 3.27 (estimated) Volatilization from Water: Henry LC: 1.61E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.817E+010 hours (2.841E+009 days) Half-Life from Model Lake : 7.437E+011 hours (3.099E+010 days) Removal In Wastewater Treatment: Total removal: 8.76 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.62 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 6.7e-005 1.04 1000 Water 9.73 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 0.47 1.3e+004 0 Persistence Time: 2.77e+003 hr
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