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N-(1-Benzyl-4-piperidinyl)-4,4-bis(4-fluorophenyl)butanamide
Fc1ccc(cc1)C(c2ccc(F)cc2)CCC(=O)NC4CCN(Cc3ccccc3)CC4
InChI=1S/C28H30F2N2O/c29-24-10-6-22(7-11-24)27(23-8-12-25(30)13-9-23)14-15-28(33)31-26-16-18-32(19-17-26)20-21-4-2-1-3-5-21/h1-13,26-27H,14-20H2,(H,31,33)
LEQDFCXOOYDHFQ-UHFFFAOYSA-N
CSID:9662521, http://www.chemspider.com/Chemical-Structure.9662521.html (accessed 04:43, Apr 24, 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) = 5.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 573.46 (Adapted Stein & Brown method) Melting Pt (deg C): 246.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.41E-012 (Modified Grain method) Subcooled liquid VP: 3.61E-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): 0.02005 log Kow used: 5.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.096988 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.59E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.151E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.71 (KowWin est) Log Kaw used: -12.187 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.897 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8983 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0322 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0813 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3142 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3064 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): 4.81E-008 Pa (3.61E-010 mm Hg) Log Koa (Koawin est ): 17.897 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 62.3 Octanol/air (Koa) model: 1.94E+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 = 134.8655 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.952 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 : 7.189E+007 Log Koc: 7.857 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 = 3.700 (BCF = 5013) log Kow used: 5.71 (estimated) Volatilization from Water: Henry LC: 1.59E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.799E+010 hours (3.249E+009 days) Half-Life from Model Lake : 8.508E+011 hours (3.545E+010 days) Removal In Wastewater Treatment: Total removal: 90.42 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.66 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 7.36e-005 1.9 1000 Water 1.6 4.32e+003 1000 Soil 65.9 8.64e+003 1000 Sediment 32.5 3.89e+004 0 Persistence Time: 1.19e+004 hr
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