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N-[3-(1H-Benzimidazol-2-yl)propyl]-3,4,5-trimethoxybenzamide
COc1cc(cc(c1OC)OC)C(=O)NCCCc2[nH]c3ccccc3n2
InChI=1S/C20H23N3O4/c1-25-16-11-13(12-17(26-2)19(16)27-3)20(24)21-10-6-9-18-22-14-7-4-5-8-15(14)23-18/h4-5,7-8,11-12H,6,9-10H2,1-3H3,(H,21,24)(H,22,23)
UXROZPUDAYWUHT-UHFFFAOYSA-N
CSID:2413777, http://www.chemspider.com/Chemical-Structure.2413777.html (accessed 00:11, Apr 26, 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) = 2.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 631.42 (Adapted Stein & Brown method) Melting Pt (deg C): 273.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2E-014 (Modified Grain method) Subcooled liquid VP: 1.11E-011 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): 25.94 log Kow used: 2.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.7227 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.74E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.748E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.65 (KowWin est) Log Kaw used: -15.400 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.050 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2322 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0794 (months ) Biowin4 (Primary Survey Model) : 3.6830 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4191 Biowin6 (MITI Non-Linear Model): 0.1453 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0788 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): 1.48E-009 Pa (1.11E-011 mm Hg) Log Koa (Koawin est ): 18.050 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.03E+003 Octanol/air (Koa) model: 2.75E+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 = 191.1843 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.671 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 : 1.104E+004 Log Koc: 4.043 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 = 1.338 (BCF = 21.77) log Kow used: 2.65 (estimated) Volatilization from Water: Henry LC: 9.74E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.155E+014 hours (4.814E+012 days) Half-Life from Model Lake : 1.26E+015 hours (5.252E+013 days) Removal In Wastewater Treatment: Total removal: 3.60 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.50 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 8.3e-006 1.34 1000 Water 13.1 1.44e+003 1000 Soil 86.8 2.88e+003 1000 Sediment 0.151 1.3e+004 0 Persistence Time: 2.48e+003 hr
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