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N-(4-Methylphenyl)-4-[3-(trifluoromethyl)phenyl]-1-piperazinecarboxamide
Cc1ccc(cc1)NC(=O)N2CCN(CC2)c3cccc(c3)C(F)(F)F
InChI=1S/C19H20F3N3O/c1-14-5-7-16(8-6-14)23-18(26)25-11-9-24(10-12-25)17-4-2-3-15(13-17)19(20,21)22/h2-8,13H,9-12H2,1H3,(H,23,26)
SCKYMVVSZZPSCG-UHFFFAOYSA-N
CSID:3715484, http://www.chemspider.com/Chemical-Structure.3715484.html (accessed 18:35, May 16, 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) = 4.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 459.87 (Adapted Stein & Brown method) Melting Pt (deg C): 193.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.7E-009 (Modified Grain method) Subcooled liquid VP: 2.79E-007 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): 0.5934 log Kow used: 4.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.081053 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 : 6.34E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.787E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.61 (KowWin est) Log Kaw used: -9.586 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.196 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0965 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5535 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6925 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2155 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8540 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): 3.72E-005 Pa (2.79E-007 mm Hg) Log Koa (Koawin est ): 14.196 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0806 Octanol/air (Koa) model: 38.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.744 Mackay model : 0.866 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 105.3948 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.218 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.805 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.574E+004 Log Koc: 4.981 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 = 2.850 (BCF = 708.3) log Kow used: 4.61 (estimated) Volatilization from Water: Henry LC: 6.34E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.76E+008 hours (7.335E+006 days) Half-Life from Model Lake : 1.92E+009 hours (8.002E+007 days) Removal In Wastewater Treatment: Total removal: 61.67 percent Total biodegradation: 0.56 percent Total sludge adsorption: 61.10 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 5.04e-005 2.44 1000 Water 3.46 4.32e+003 1000 Soil 89.7 8.64e+003 1000 Sediment 6.86 3.89e+004 0 Persistence Time: 8.71e+003 hr
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