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2-(4-Chlorophenoxy)-2-methyl-N-[2-(1-piperidinyl)-5-(trifluoromethyl)phenyl]propanamide
CC(C)(C(=O)Nc1cc(ccc1N2CCCCC2)C(F)(F)F)Oc3ccc(cc3)Cl
InChI=1S/C22H24ClF3N2O2/c1-21(2,30-17-9-7-16(23)8-10-17)20(29)27-18-14-15(22(24,25)26)6-11-19(18)28-12-4-3-5-13-28/h6-11,14H,3-5,12-13H2,1-2H3,(H,27,29)
AWLFCSHPQSGIEZ-UHFFFAOYSA-N
CSID:1834695, http://www.chemspider.com/Chemical-Structure.1834695.html (accessed 02:42, Jul 8, 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) = 6.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 515.97 (Adapted Stein & Brown method) Melting Pt (deg C): 220.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.9E-011 (Modified Grain method) Subcooled liquid VP: 1.08E-008 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): 0.002424 log Kow used: 6.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0046183 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.52E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.130E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.85 (KowWin est) Log Kaw used: -8.842 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.692 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2123 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.9260 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6130 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0796 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7924 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): 1.44E-006 Pa (1.08E-008 mm Hg) Log Koa (Koawin est ): 15.692 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.08 Octanol/air (Koa) model: 1.21E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 48.3565 E-12 cm3/molecule-sec Half-Life = 0.221 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.654 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.162E+005 Log Koc: 5.619 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 = 4.571 (BCF = 3.725e+004) log Kow used: 6.85 (estimated) Volatilization from Water: Henry LC: 3.52E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.493E+007 hours (1.455E+006 days) Half-Life from Model Lake : 3.81E+008 hours (1.588E+007 days) Removal In Wastewater Treatment: Total removal: 93.77 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.99 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 0.00323 5.31 1000 Water 0.716 4.32e+003 1000 Soil 52.1 8.64e+003 1000 Sediment 47.2 3.89e+004 0 Persistence Time: 1.38e+004 hr
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