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- Double-bond stereo
(E)-N-(1-Benzyl-1H-benzimidazol-2-yl)-1-(3,4-dichlorophenyl)methanimine
c1ccc(cc1)Cn2c3ccccc3nc2/N=C/c4ccc(c(c4)Cl)Cl
InChI=1S/C21H15Cl2N3/c22-17-11-10-16(12-18(17)23)13-24-21-25-19-8-4-5-9-20(19)26(21)14-15-6-2-1-3-7-15/h1-13H,14H2/b24-13+
KBFFTZHKHJRYFG-ZMOGYAJESA-N
CSID:21260795, http://www.chemspider.com/Chemical-Structure.21260795.html (accessed 01:02, 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) = 5.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 539.95 (Adapted Stein & Brown method) Melting Pt (deg C): 231.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.6E-011 (Modified Grain method) Subcooled liquid VP: 2.64E-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): 0.03124 log Kow used: 5.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.020231 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Schiff Bases Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.33E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.563E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.99 (KowWin est) Log Kaw used: -6.587 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.577 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3298 Biowin2 (Non-Linear Model) : 0.0097 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9676 (months ) Biowin4 (Primary Survey Model) : 2.9733 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3737 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8697 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): 3.52E-007 Pa (2.64E-009 mm Hg) Log Koa (Koawin est ): 12.577 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.52 Octanol/air (Koa) model: 0.927 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 48.1606 E-12 cm3/molecule-sec Half-Life = 0.222 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.665 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.589E+006 Log Koc: 6.413 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 = 3.910 (BCF = 8130) log Kow used: 5.99 (estimated) Volatilization from Water: Henry LC: 6.33E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.804E+005 hours (7515 days) Half-Life from Model Lake : 1.968E+006 hours (8.199E+004 days) Removal In Wastewater Treatment: Total removal: 92.11 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.34 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 0.0489 5.33 1000 Water 2.92 1.44e+003 1000 Soil 40.2 2.88e+003 1000 Sediment 56.8 1.3e+004 0 Persistence Time: 4e+003 hr
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