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3-Isobutoxy-N-[2-(1-piperidinyl)-5-(trifluoromethyl)phenyl]benzamide
CC(C)COc1cccc(c1)C(=O)Nc2cc(ccc2N3CCCCC3)C(F)(F)F
InChI=1S/C23H27F3N2O2/c1-16(2)15-30-19-8-6-7-17(13-19)22(29)27-20-14-18(23(24,25)26)9-10-21(20)28-11-4-3-5-12-28/h6-10,13-14,16H,3-5,11-12,15H2,1-2H3,(H,27,29)
OGSNMDIDSZJQJE-UHFFFAOYSA-N
CSID:1301035, http://www.chemspider.com/Chemical-Structure.1301035.html (accessed 15:48, Jun 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) = 6.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 513.48 (Adapted Stein & Brown method) Melting Pt (deg C): 218.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-010 (Modified Grain method) Subcooled liquid VP: 1.25E-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): 0.002489 log Kow used: 6.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0012345 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.41E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.356E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.98 (KowWin est) Log Kaw used: -9.006 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.986 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1637 Biowin2 (Non-Linear Model) : 0.0027 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3899 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9612 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0939 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1957 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): 1.67E-006 Pa (1.25E-008 mm Hg) Log Koa (Koawin est ): 15.986 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.8 Octanol/air (Koa) model: 2.38E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.985 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.2135 E-12 cm3/molecule-sec Half-Life = 0.167 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.999 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.111E+005 Log Koc: 5.324 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 = 4.676 (BCF = 4.745e+004) log Kow used: 6.98 (estimated) Volatilization from Water: Henry LC: 2.41E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.982E+007 hours (2.076E+006 days) Half-Life from Model Lake : 5.434E+008 hours (2.264E+007 days) Removal In Wastewater Treatment: Total removal: 93.84 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.06 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 0.00199 4 1000 Water 0.684 4.32e+003 1000 Soil 52.1 8.64e+003 1000 Sediment 47.2 3.89e+004 0 Persistence Time: 1.4e+004 hr
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