N-[2-(4-Morpholinyl)phenyl]-3-(trifluoromethyl)benzamide
c1ccc(c(c1)NC(=O)c2cccc(c2)C(F)(F)F)N3CCOCC3
InChI=1S/C18H17F3N2O2/c19-18(20,21)14-5-3-4-13(12-14)17(24)22-15-6-1-2-7-16(15)23-8-10-25-11-9-23/h1-7,12H,8-11H2,(H,22,24)
DZEGBEVHWLBRIO-UHFFFAOYSA-N
CSID:1723362, http://www.chemspider.com/Chemical-Structure.1723362.html (accessed 12:55, Apr 18, 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) = 3.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 465.14 (Adapted Stein & Brown method) Melting Pt (deg C): 196.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.25E-009 (Modified Grain method) Subcooled liquid VP: 2.06E-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): 3.84 log Kow used: 3.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1472 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.16E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.901E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.75 (KowWin est) Log Kaw used: -10.324 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.074 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2821 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5943 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9756 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0901 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3074 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): 2.75E-005 Pa (2.06E-007 mm Hg) Log Koa (Koawin est ): 14.074 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.109 Octanol/air (Koa) model: 29.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.798 Mackay model : 0.897 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 151.8418 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.845 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.848 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3068 Log Koc: 3.487 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 = 2.190 (BCF = 155) log Kow used: 3.75 (estimated) Volatilization from Water: Henry LC: 1.16E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.447E+008 hours (3.936E+007 days) Half-Life from Model Lake : 1.031E+010 hours (4.294E+008 days) Removal In Wastewater Treatment: Total removal: 20.08 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.84 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 1.32e-005 1.69 1000 Water 4.35 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.949 3.89e+004 0 Persistence Time: 7.88e+003 hr
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