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N-[3-(1-Butyl-1H-benzimidazol-2-yl)propyl]-3,4,5-trimethoxybenzamide
CCCCn1c2ccccc2nc1CCCNC(=O)c3cc(c(c(c3)OC)OC)OC
InChI=1S/C24H31N3O4/c1-5-6-14-27-19-11-8-7-10-18(19)26-22(27)12-9-13-25-24(28)17-15-20(29-2)23(31-4)21(16-17)30-3/h7-8,10-11,15-16H,5-6,9,12-14H2,1-4H3,(H,25,28)
GIZUFVPCKNYKFM-UHFFFAOYSA-N
CSID:2801743, http://www.chemspider.com/Chemical-Structure.2801743.html (accessed 14:32, Jun 16, 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) = 4.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 638.43 (Adapted Stein & Brown method) Melting Pt (deg C): 277.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-014 (Modified Grain method) Subcooled liquid VP: 7.23E-012 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): 0.2194 log Kow used: 4.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.03665 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.86E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.037E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.67 (KowWin est) Log Kaw used: -13.702 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.372 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3139 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2537 (weeks-months) Biowin4 (Primary Survey Model) : 3.8711 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4008 Biowin6 (MITI Non-Linear Model): 0.1107 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3982 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): 9.64E-010 Pa (7.23E-012 mm Hg) Log Koa (Koawin est ): 18.372 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.11E+003 Octanol/air (Koa) model: 5.78E+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 = 195.0623 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.658 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 : 1.225E+005 Log Koc: 5.088 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 = 2.894 (BCF = 783) log Kow used: 4.67 (estimated) Volatilization from Water: Henry LC: 4.86E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.485E+012 hours (1.035E+011 days) Half-Life from Model Lake : 2.711E+013 hours (1.13E+012 days) Removal In Wastewater Treatment: Total removal: 64.58 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.99 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 0.000769 1.32 1000 Water 9.57 900 1000 Soil 79.9 1.8e+003 1000 Sediment 10.6 8.1e+003 0 Persistence Time: 2.03e+003 hr
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