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N-(6-Bromo-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-3-phenylpropanamide
Cn1c2cc(c(cc2n(c1=O)C)Br)NC(=O)CCc3ccccc3
InChI=1S/C18H18BrN3O2/c1-21-15-10-13(19)14(11-16(15)22(2)18(21)24)20-17(23)9-8-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,20,23)
RXKJIZQDYNKMMM-UHFFFAOYSA-N
CSID:2250471, http://www.chemspider.com/Chemical-Structure.2250471.html (accessed 00:30, May 13, 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) = 2.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 527.20 (Adapted Stein & Brown method) Melting Pt (deg C): 225.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.99E-011 (Modified Grain method) Subcooled liquid VP: 5.59E-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): 45.09 log Kow used: 2.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.0446 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.38E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.532E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.22 (KowWin est) Log Kaw used: -13.860 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.080 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8448 Biowin2 (Non-Linear Model) : 0.7049 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0959 (months ) Biowin4 (Primary Survey Model) : 3.2744 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1005 Biowin6 (MITI Non-Linear Model): 0.0058 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4366 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): 7.45E-007 Pa (5.59E-009 mm Hg) Log Koa (Koawin est ): 16.080 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.03 Octanol/air (Koa) model: 2.95E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.4645 E-12 cm3/molecule-sec Half-Life = 0.933 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.196 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5784 Log Koc: 3.762 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 = 1.012 (BCF = 10.27) log Kow used: 2.22 (estimated) Volatilization from Water: Henry LC: 3.38E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.418E+012 hours (1.424E+011 days) Half-Life from Model Lake : 3.728E+013 hours (1.553E+012 days) Removal In Wastewater Treatment: Total removal: 2.51 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.41 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 5.17e-007 22.4 1000 Water 18.8 1.44e+003 1000 Soil 81.1 2.88e+003 1000 Sediment 0.1 1.3e+004 0 Persistence Time: 2.11e+003 hr
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