ChemSpider 2D Image | N-[(1-Benzyl-1H-benzimidazol-2-yl)methyl]-3,4-dimethylaniline | C23H23N3

N-[(1-Benzyl-1H-benzimidazol-2-yl)methyl]-3,4-dimethylaniline

  • Molecular FormulaC23H23N3
  • Average mass341.449 Da
  • Monoisotopic mass341.189209 Da
  • ChemSpider ID764259

More details:






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

1H-Benzimidazole-2-methanamine, N-(3,4-dimethylphenyl)-1-(phenylmethyl)- [ACD/Index Name]
N-[(1-Benzyl-1H-benzimidazol-2-yl)methyl]-3,4-dimethylanilin [German] [ACD/IUPAC Name]
N-[(1-Benzyl-1H-benzimidazol-2-yl)methyl]-3,4-dimethylaniline [ACD/IUPAC Name]
N-[(1-Benzyl-1H-benzimidazol-2-yl)méthyl]-3,4-diméthylaniline [French] [ACD/IUPAC Name]

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

ZINC00443553 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 580.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.9±3.0 kJ/mol
Flash Point: 305.0±30.1 °C
Index of Refraction: 1.621
Molar Refractivity: 108.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.80
ACD/LogD (pH 5.5): 5.42
ACD/BCF (pH 5.5): 6976.21
ACD/KOC (pH 5.5): 17410.43
ACD/LogD (pH 7.4): 5.60
ACD/BCF (pH 7.4): 10565.30
ACD/KOC (pH 7.4): 26367.66
Polar Surface Area: 30 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 42.0±7.0 dyne/cm
Molar Volume: 307.1±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) =  5.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.11E-011  (Modified Grain method)
    Subcooled liquid VP: 4.56E-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):  0.1102
       log Kow used: 5.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.038354 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.82E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.268E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.62  (KowWin est)
  Log Kaw used:  -8.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.325
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5887
   Biowin2 (Non-Linear Model)     :   0.3114
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1820  (months      )
   Biowin4 (Primary Survey Model) :   3.1145  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3912
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1269
 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):  6.08E-007 Pa (4.56E-009 mm Hg)
  Log Koa (Koawin est  ): 14.325
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.93 
       Octanol/air (Koa) model:  51.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 240.7067 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.533 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.25E+005
      Log Koc:  5.512 

 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 = 3.629 (BCF = 4258)
       log Kow used: 5.62 (estimated)

 Volatilization from Water:
    Henry LC:  4.82E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.245E+007  hours   (9.352E+005 days)
    Half-Life from Model Lake : 2.449E+008  hours   (1.02E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              89.62  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.86  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       0.0112          1.07         1000       
   Water     4.37            1.44e+003    1000       
   Soil      48.8            2.88e+003    1000       
   Sediment  46.9            1.3e+004     0          
     Persistence Time: 3.44e+003 hr




                    

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