5-Chloro-1-{1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidinyl}-1,3-dihydro-2H-benzimidazol-2-one
c1cc(ccc1C(=O)CCCN2CCC(CC2)n3c4ccc(cc4[nH]c3=O)Cl)F
InChI=1S/C22H23ClFN3O2/c23-16-5-8-20-19(14-16)25-22(29)27(20)18-9-12-26(13-10-18)11-1-2-21(28)15-3-6-17(24)7-4-15/h3-8,14,18H,1-2,9-13H2,(H,25,29)
FDMOTSHBFPEILA-UHFFFAOYSA-N
CSID:166473, http://www.chemspider.com/Chemical-Structure.166473.html (accessed 13:37, Sep 21, 2023)
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) = 3.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.78 (Adapted Stein & Brown method) Melting Pt (deg C): 233.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05E-011 (Modified Grain method) Subcooled liquid VP: 1.87E-009 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): 2.695 log Kow used: 3.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 65.032 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.78E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.132E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.46 (KowWin est) Log Kaw used: -13.811 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.271 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5703 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4227 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8503 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1827 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6102 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): 2.49E-007 Pa (1.87E-009 mm Hg) Log Koa (Koawin est ): 17.271 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12 Octanol/air (Koa) model: 4.58E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 179.9190 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.713 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.290830 E-17 cm3/molecule-sec Half-Life = 3.940 Days (at 7E11 mol/cm3) Half-Life = 94.571 Hrs Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.7E+004 Log Koc: 4.940 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 = 1.126 (BCF = 13.36) log Kow used: 3.46 (estimated) Volatilization from Water: Henry LC: 3.78E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.159E+012 hours (1.316E+011 days) Half-Life from Model Lake : 3.446E+013 hours (1.436E+012 days) Removal In Wastewater Treatment: Total removal: 12.15 percent Total biodegradation: 0.18 percent Total sludge adsorption: 11.98 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 5.05e-007 1.41 1000 Water 4.91 4.32e+003 1000 Soil 94.6 8.64e+003 1000 Sediment 0.477 3.89e+004 0 Persistence Time: 7.52e+003 hr
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