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2-(1H-Benzimidazol-1-yl)-N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(4-methoxyphenyl)acetamide
COc1ccc(cc1)N(C(c2ccccc2)C(=O)NC3CCCCC3)C(=O)Cn4cnc5c4cccc5
InChI=1S/C30H32N4O3/c1-37-25-18-16-24(17-19-25)34(28(35)20-33-21-31-26-14-8-9-15-27(26)33)29(22-10-4-2-5-11-22)30(36)32-23-12-6-3-7-13-23/h2,4-5,8-11,14-19,21,23,29H,3,6-7,12-13,20H2,1H3,(H,32,36)
JHQDJFWUHGMJAW-UHFFFAOYSA-N
CSID:2453406, http://www.chemspider.com/Chemical-Structure.2453406.html (accessed 01:15, May 10, 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) = 6.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 752.38 (Adapted Stein & Brown method) Melting Pt (deg C): 330.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.25E-018 (Modified Grain method) Subcooled liquid VP: 6.47E-015 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): 0.002566 log Kow used: 6.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.68806 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.23E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.730E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.40 (KowWin est) Log Kaw used: -13.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.699 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1914 Biowin2 (Non-Linear Model) : 0.9954 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9572 (months ) Biowin4 (Primary Survey Model) : 3.6241 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0506 Biowin6 (MITI Non-Linear Model): 0.0051 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8206 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): 8.63E-013 Pa (6.47E-015 mm Hg) Log Koa (Koawin est ): 19.699 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.48E+006 Octanol/air (Koa) model: 1.23E+007 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 = 83.9695 E-12 cm3/molecule-sec Half-Life = 0.127 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.529 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 : 2.053E+005 Log Koc: 5.312 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 = 4.230 (BCF = 1.697e+004) log Kow used: 6.40 (estimated) Volatilization from Water: Henry LC: 1.23E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.061E+012 hours (4.42E+010 days) Half-Life from Model Lake : 1.157E+013 hours (4.822E+011 days) Removal In Wastewater Treatment: Total removal: 93.28 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.51 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 0.0277 3.06 1000 Water 2.04 1.44e+003 1000 Soil 35 2.88e+003 1000 Sediment 63 1.3e+004 0 Persistence Time: 4.42e+003 hr
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