- Double-bond stereo
(1E)-N-Ethoxy-1-{1-[3-(3-pyridinyl)phenyl]-1H-benzimidazol-5-yl}ethanimine
CCO/N=C(\C)/c1ccc2c(c1)ncn2c3cccc(c3)c4cccnc4
InChI=1S/C22H20N4O/c1-3-27-25-16(2)17-9-10-22-21(13-17)24-15-26(22)20-8-4-6-18(12-20)19-7-5-11-23-14-19/h4-15H,3H2,1-2H3/b25-16+
NHJFEXZXSCFYRX-PCLIKHOPSA-N
CSID:8039216, http://www.chemspider.com/Chemical-Structure.8039216.html (accessed 13:05, Mar 28, 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) = 4.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.21 (Adapted Stein & Brown method) Melting Pt (deg C): 241.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.43E-012 (Modified Grain method) Subcooled liquid VP: 7.49E-010 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): 0.8688 log Kow used: 4.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.14293 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 : 5.01E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.852E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.47 (KowWin est) Log Kaw used: -12.689 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.159 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4233 Biowin2 (Non-Linear Model) : 0.0243 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1973 (months ) Biowin4 (Primary Survey Model) : 3.3148 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2329 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1988 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): 9.99E-008 Pa (7.49E-010 mm Hg) Log Koa (Koawin est ): 17.159 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 30 Octanol/air (Koa) model: 3.54E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 86.3428 E-12 cm3/molecule-sec Half-Life = 0.124 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.487 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.106E+006 Log Koc: 6.708 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 = 2.739 (BCF = 548.3) log Kow used: 4.47 (estimated) Volatilization from Water: Henry LC: 5.01E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.206E+011 hours (9.193E+009 days) Half-Life from Model Lake : 2.407E+012 hours (1.003E+011 days) Removal In Wastewater Treatment: Total removal: 54.44 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.93 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 4.24e-005 2.97 1000 Water 7.74 1.44e+003 1000 Soil 85.1 2.88e+003 1000 Sediment 7.13 1.3e+004 0 Persistence Time: 3.08e+003 hr
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