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N-[2-(Diethylamino)ethyl]-2-(2-methyl-1H-benzimidazol-1-yl)acetamide
CCN(CC)CCNC(=O)Cn1c(nc2c1cccc2)C
InChI=1S/C16H24N4O/c1-4-19(5-2)11-10-17-16(21)12-20-13(3)18-14-8-6-7-9-15(14)20/h6-9H,4-5,10-12H2,1-3H3,(H,17,21)
VMXUYNLNOJCHFU-UHFFFAOYSA-N
CSID:1418378, http://www.chemspider.com/Chemical-Structure.1418378.html (accessed 19:05, Jul 6, 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) = 2.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 506.20 (Adapted Stein & Brown method) Melting Pt (deg C): 215.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.79E-010 (Modified Grain method) Subcooled liquid VP: 1.91E-008 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): 230.8 log Kow used: 2.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10171 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 : 3.34E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.943E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.10 (KowWin est) Log Kaw used: -12.865 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.965 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6698 Biowin2 (Non-Linear Model) : 0.4897 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1780 (months ) Biowin4 (Primary Survey Model) : 3.2806 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2182 Biowin6 (MITI Non-Linear Model): 0.0584 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5893 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): 2.55E-006 Pa (1.91E-008 mm Hg) Log Koa (Koawin est ): 14.965 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.18 Octanol/air (Koa) model: 226 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.977 Mackay model : 0.99 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 199.4192 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.644 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5599 Log Koc: 3.748 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 = 0.917 (BCF = 8.259) log Kow used: 2.10 (estimated) Volatilization from Water: Henry LC: 3.34E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.977E+011 hours (1.24E+010 days) Half-Life from Model Lake : 3.248E+012 hours (1.353E+011 days) Removal In Wastewater Treatment: Total removal: 2.35 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.25 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 1.52e-006 1.29 1000 Water 21.1 1.44e+003 1000 Soil 78.8 2.88e+003 1000 Sediment 0.0945 1.3e+004 0 Persistence Time: 1.99e+003 hr
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