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N-{5-Ethyl-3-[(4-fluorophenyl)(4-methyl-1-piperidinyl)methyl]-2-thienyl}benzamide
CCc1cc(c(s1)NC(=O)c2ccccc2)C(c3ccc(cc3)F)N4CCC(CC4)C
InChI=1S/C26H29FN2OS/c1-3-22-17-23(26(31-22)28-25(30)20-7-5-4-6-8-20)24(19-9-11-21(27)12-10-19)29-15-13-18(2)14-16-29/h4-12,17-18,24H,3,13-16H2,1-2H3,(H,28,30)
SEAZZFYKGISAHD-UHFFFAOYSA-N
CSID:3775756, http://www.chemspider.com/Chemical-Structure.3775756.html (accessed 05:22, May 12, 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) = 6.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 581.85 (Adapted Stein & Brown method) Melting Pt (deg C): 250.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.65E-013 (Modified Grain method) Subcooled liquid VP: 2.19E-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): 0.002206 log Kow used: 6.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.01107 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 : 6.87E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.992E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.93 (KowWin est) Log Kaw used: -11.551 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.481 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0826 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4656 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0851 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4186 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2312 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): 2.92E-008 Pa (2.19E-010 mm Hg) Log Koa (Koawin est ): 18.481 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 103 Octanol/air (Koa) model: 7.43E+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 = 146.5459 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.876 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 : 1.879E+006 Log Koc: 6.274 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 = 4.632 (BCF = 4.289e+004) log Kow used: 6.93 (estimated) Volatilization from Water: Henry LC: 6.87E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.781E+010 hours (7.42E+008 days) Half-Life from Model Lake : 1.943E+011 hours (8.094E+009 days) Removal In Wastewater Treatment: Total removal: 93.81 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.03 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 0.000414 1.75 1000 Water 0.681 4.32e+003 1000 Soil 53 8.64e+003 1000 Sediment 46.3 3.89e+004 0 Persistence Time: 1.44e+004 hr
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