4-(5-Chloro-2-methylphenyl)-N-(1-naphthyl)-1-piperazinecarboxamide
Cc1ccc(cc1N2CCN(CC2)C(=O)Nc3cccc4c3cccc4)Cl
InChI=1S/C22H22ClN3O/c1-16-9-10-18(23)15-21(16)25-11-13-26(14-12-25)22(27)24-20-8-4-6-17-5-2-3-7-19(17)20/h2-10,15H,11-14H2,1H3,(H,24,27)
OHRFEXLETNMCPX-UHFFFAOYSA-N
CSID:2252425, http://www.chemspider.com/Chemical-Structure.2252425.html (accessed 22:52, Apr 17, 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) = 5.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 546.05 (Adapted Stein & Brown method) Melting Pt (deg C): 234.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-011 (Modified Grain method) Subcooled liquid VP: 1.84E-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): 0.08714 log Kow used: 5.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.016378 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.27E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.908E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.47 (KowWin est) Log Kaw used: -11.667 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.137 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2337 Biowin2 (Non-Linear Model) : 0.0024 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8234 (months ) Biowin4 (Primary Survey Model) : 2.7778 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2942 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4472 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): 2.45E-007 Pa (1.84E-009 mm Hg) Log Koa (Koawin est ): 17.137 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12.2 Octanol/air (Koa) model: 3.37E+004 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 = 358.3049 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.493 Min 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 : 2.514E+005 Log Koc: 5.400 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 = 3.511 (BCF = 3240) log Kow used: 5.47 (estimated) Volatilization from Water: Henry LC: 5.27E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.165E+010 hours (9.022E+008 days) Half-Life from Model Lake : 2.362E+011 hours (9.843E+009 days) Removal In Wastewater Treatment: Total removal: 87.89 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.15 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 0.000126 0.716 1000 Water 4.19 1.44e+003 1000 Soil 61.9 2.88e+003 1000 Sediment 33.9 1.3e+004 0 Persistence Time: 4.22e+003 hr
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