ChemSpider 2D Image | 2-(2-{(E)-[4-(Benzyloxy)benzylidene]amino}-1H-benzimidazol-1-yl)-N,N-diethylethanamine | C27H30N4O

2-(2-{(E)-[4-(Benzyloxy)benzylidene]amino}-1H-benzimidazol-1-yl)-N,N-diethylethanamine

  • Molecular FormulaC27H30N4O
  • Average mass426.553 Da
  • Monoisotopic mass426.241974 Da
  • ChemSpider ID17521875

  • Double-bond stereo - Double-bond stereo

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1H-Benzimidazole-1-ethanamine, N,N-diethyl-2-[[(1E)-[4-(phenylmethoxy)phenyl]methylene]amino]- [ACD/Index Name]
2-(2-{(E)-[4-(Benzyloxy)benzyliden]amino}-1H-benzimidazol-1-yl)-N,N-diethylethanamin [German] [ACD/IUPAC Name]
2-(2-{(E)-[4-(Benzyloxy)benzylidene]amino}-1H-benzimidazol-1-yl)-N,N-diethylethanamine [ACD/IUPAC Name]
2-(2-{(E)-[4-(Benzyloxy)benzylidène]amino}-1H-benzimidazol-1-yl)-N,N-diéthyléthanamine [French] [ACD/IUPAC Name]
N-{(E)-[4-(Benzyloxy)phenyl]methylene}-1-[2-(diethylamino)ethyl]-1H-benzimidazol-2-amine
(4-Benzyloxy-benzylidene)-[1-(2-diethylamino-ethyl)-1H-benzoimidazol-2-yl]-amine
878974-43-7 [RN]
N,N-diethyl-2-[2-[(E)-(4-phenylmethoxyphenyl)methylideneamino]benzimidazol-1-yl]ethanamine
N-{(E)-[4-(benzyloxy)phenyl]methylidene}-1-[2-(diethylamino)ethyl]-1H-benzimidazol-2-amine

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 597.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.0±3.0 kJ/mol
    Flash Point: 315.2±32.9 °C
    Index of Refraction: 1.594
    Molar Refractivity: 131.8±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 6.78
    ACD/LogD (pH 5.5): 2.67
    ACD/BCF (pH 5.5): 9.99
    ACD/KOC (pH 5.5): 20.23
    ACD/LogD (pH 7.4): 3.55
    ACD/BCF (pH 7.4): 74.82
    ACD/KOC (pH 7.4): 151.57
    Polar Surface Area: 43 Å2
    Polarizability: 52.3±0.5 10-24cm3
    Surface Tension: 42.1±7.0 dyne/cm
    Molar Volume: 388.6±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-013  (Modified Grain method)
    Subcooled liquid VP: 9.66E-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):  0.4646
       log Kow used: 5.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.080773 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Schiff Bases
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.92E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.407E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.46  (KowWin est)
  Log Kaw used:  -10.490  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.950
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5992
   Biowin2 (Non-Linear Model)     :   0.2272
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9656  (months      )
   Biowin4 (Primary Survey Model) :   3.0263  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2066
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1126
 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):  1.29E-008 Pa (9.66E-011 mm Hg)
  Log Koa (Koawin est  ): 15.950
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  233 
       Octanol/air (Koa) model:  2.19E+003 
   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 = 173.3910 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.740 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    :  1.057E+007
      Log Koc:  7.024 

 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 = 3.503 (BCF = 3184)
       log Kow used: 5.46 (estimated)

 Volatilization from Water:
    Henry LC:  7.92E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.527E+009  hours   (6.362E+007 days)
    Half-Life from Model Lake : 1.666E+010  hours   (6.94E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              87.76  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.01  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       0.0146          1.48         1000       
   Water     5.1             1.44e+003    1000       
   Soil      54.4            2.88e+003    1000       
   Sediment  40.5            1.3e+004     0          
     Persistence Time: 3.27e+003 hr

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