Try beta.chemspider
N-(4-Piperidinylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide
FC(F)(F)COc2cc(C(=O)NCC1CCNCC1)c(OCC(F)(F)F)cc2
InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-1-2-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-5-24-6-4-11/h1-2,7,11,24H,3-6,8-10H2,(H,25,26)
FWIFVARLYKIKRJ-UHFFFAOYSA-N
CSID:15490306, http://www.chemspider.com/Chemical-Structure.15490306.html (accessed 03:19, May 5, 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) = 3.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.58 (Adapted Stein & Brown method) Melting Pt (deg C): 190.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.29E-009 (Modified Grain method) Subcooled liquid VP: 4.01E-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): 1.05 log Kow used: 3.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.9597 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.75E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.785E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.95 (KowWin est) Log Kaw used: -10.629 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.579 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1372 Biowin2 (Non-Linear Model) : 0.0027 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1116 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1041 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3983 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1526 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): 5.35E-005 Pa (4.01E-007 mm Hg) Log Koa (Koawin est ): 14.579 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0561 Octanol/air (Koa) model: 93.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.67 Mackay model : 0.818 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.2801 E-12 cm3/molecule-sec Half-Life = 0.213 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.553 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.744 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.952E+004 Log Koc: 4.695 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 = 2.344 (BCF = 220.6) log Kow used: 3.95 (estimated) Volatilization from Water: Henry LC: 5.75E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.073E+009 hours (8.636E+007 days) Half-Life from Model Lake : 2.261E+010 hours (9.421E+008 days) Removal In Wastewater Treatment: Total removal: 27.83 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.53 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 3.71e-006 5.1 1000 Water 4.1 4.32e+003 1000 Soil 94.4 8.64e+003 1000 Sediment 1.54 3.89e+004 0 Persistence Time: 8.07e+003 hr
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