N-{3-Methyl-1-[2-(2-thienyl)ethyl]-4-piperidinyl}-N-phenylpropanamide
CCC(=O)N(c1ccccc1)C2CCN(CC2C)CCc3cccs3
InChI=1S/C21H28N2OS/c1-3-21(24)23(18-8-5-4-6-9-18)20-12-14-22(16-17(20)2)13-11-19-10-7-15-25-19/h4-10,15,17,20H,3,11-14,16H2,1-2H3
SRARDYUHGVMEQI-UHFFFAOYSA-N
CSID:56092, http://www.chemspider.com/Chemical-Structure.56092.html (accessed 20:56, Apr 19, 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) = 4.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 475.10 (Adapted Stein & Brown method) Melting Pt (deg C): 200.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.61E-009 (Modified Grain method) Subcooled liquid VP: 1.16E-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): 1.095 log Kow used: 4.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.839 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.64E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.898E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.35 (KowWin est) Log Kaw used: -9.566 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.916 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7655 Biowin2 (Non-Linear Model) : 0.6880 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0494 (months ) Biowin4 (Primary Survey Model) : 3.1871 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1130 Biowin6 (MITI Non-Linear Model): 0.0039 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8620 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): 1.55E-005 Pa (1.16E-007 mm Hg) Log Koa (Koawin est ): 13.916 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.194 Octanol/air (Koa) model: 20.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.875 Mackay model : 0.939 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 153.0779 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.838 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.907 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.042E+005 Log Koc: 5.018 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 = 2.648 (BCF = 444.6) log Kow used: 4.35 (estimated) Volatilization from Water: Henry LC: 6.64E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.665E+008 hours (6.937E+006 days) Half-Life from Model Lake : 1.816E+009 hours (7.568E+007 days) Removal In Wastewater Treatment: Total removal: 47.97 percent Total biodegradation: 0.46 percent Total sludge adsorption: 47.51 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 0.000331 1.68 1000 Water 8.01 1.44e+003 1000 Soil 86.4 2.88e+003 1000 Sediment 5.56 1.3e+004 0 Persistence Time: 3.01e+003 hr
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