2-{4-[(1-Benzyl-4-piperidinyl)methoxy]phenyl}-1H-benzimidazole-6-carboxamide
C1CN(CCC1COC2=CC=C(C=C2)C3=NC4=C(N3)C=CC(=C4)C(=O)N)CC5=CC=CC=C5
InChI=1S/C27H28N4O2/c28-26(32)22-8-11-24-25(16-22)30-27(29-24)21-6-9-23(10-7-21)33-18-20-12-14-31(15-13-20)17-19-4-2-1-3-5-19/h1-11,16,20H,12-15,17-18H2,(H2,28,32)(H,29,30)
LTUJRTNXSJGLBT-UHFFFAOYSA-N
CSID:9699783, http://www.chemspider.com/Chemical-Structure.9699783.html (accessed 18:59, 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) = 4.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 739.50 (Adapted Stein & Brown method) Melting Pt (deg C): 324.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6E-018 (Modified Grain method) Subcooled liquid VP: 1.45E-014 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): 0.2373 log Kow used: 4.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.34957 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.75E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.466E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.52 (KowWin est) Log Kaw used: -17.814 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.334 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8027 Biowin2 (Non-Linear Model) : 0.7805 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8805 (months ) Biowin4 (Primary Survey Model) : 3.2116 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1778 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9776 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): 1.93E-012 Pa (1.45E-014 mm Hg) Log Koa (Koawin est ): 22.334 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.55E+006 Octanol/air (Koa) model: 5.3E+009 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 = 163.2283 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.786 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 : 1.053E+006 Log Koc: 6.022 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 = 2.778 (BCF = 599.9) log Kow used: 4.52 (estimated) Volatilization from Water: Henry LC: 3.75E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.277E+016 hours (1.365E+015 days) Half-Life from Model Lake : 3.575E+017 hours (1.49E+016 days) Removal In Wastewater Treatment: Total removal: 57.08 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.55 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 2.7e-005 1.57 1000 Water 7.63 1.44e+003 1000 Soil 84.5 2.88e+003 1000 Sediment 7.9 1.3e+004 0 Persistence Time: 3.1e+003 hr
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