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N-(2-{2-[4-(4-Fluorobenzyl)-1-piperidinyl]ethyl}phenyl)-2-(4-fluorophenyl)acetamide
C1CN(CCC1CC2=CC=C(C=C2)F)CCC3=CC=CC=C3NC(=O)CC4=CC=C(C=C4)F
InChI=1S/C28H30F2N2O/c29-25-9-5-21(6-10-25)19-23-13-16-32(17-14-23)18-15-24-3-1-2-4-27(24)31-28(33)20-22-7-11-26(30)12-8-22/h1-12,23H,13-20H2,(H,31,33)
SQRHRTSZOOXWRY-UHFFFAOYSA-N
CSID:9234542, http://www.chemspider.com/Chemical-Structure.9234542.html (accessed 23:09, Apr 25, 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) = 6.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 580.45 (Adapted Stein & Brown method) Melting Pt (deg C): 250.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.47E-013 (Modified Grain method) Subcooled liquid VP: 2.38E-010 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): 0.008464 log Kow used: 6.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0081906 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.45E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.906E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.15 (KowWin est) Log Kaw used: -11.652 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.802 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.9171 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.8605 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9393 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4735 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7318 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): 3.17E-008 Pa (2.38E-010 mm Hg) Log Koa (Koawin est ): 17.802 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 94.5 Octanol/air (Koa) model: 1.56E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 128.5649 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.998 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.566E+007 Log Koc: 7.195 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 = 4.038 (BCF = 1.091e+004) log Kow used: 6.15 (estimated) Volatilization from Water: Henry LC: 5.45E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.275E+010 hours (9.48E+008 days) Half-Life from Model Lake : 2.482E+011 hours (1.034E+010 days) Removal In Wastewater Treatment: Total removal: 92.70 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.93 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 0.000336 2 1000 Water 1.05 4.32e+003 1000 Soil 58.2 8.64e+003 1000 Sediment 40.7 3.89e+004 0 Persistence Time: 1.32e+004 hr
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