ChemSpider 2D Image | (E)-N-(1-Benzyl-2-methyl-1H-benzimidazol-5-yl)-1-(1-naphthyl)methanimine | C26H21N3

(E)-N-(1-Benzyl-2-methyl-1H-benzimidazol-5-yl)-1-(1-naphthyl)methanimine

  • Molecular FormulaC26H21N3
  • Average mass375.465 Da
  • Monoisotopic mass375.173553 Da
  • ChemSpider ID1687723
  • Double-bond stereo - Double-bond stereo


More details:






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

(E)-N-(1-Benzyl-2-methyl-1H-benzimidazol-5-yl)-1-(1-naphthyl)methanimin [German] [ACD/IUPAC Name]
(E)-N-(1-Benzyl-2-methyl-1H-benzimidazol-5-yl)-1-(1-naphthyl)methanimine [ACD/IUPAC Name]
(E)-N-(1-Benzyl-2-méthyl-1H-benzimidazol-5-yl)-1-(1-naphtyl)méthanimine [French] [ACD/IUPAC Name]
1H-Benzimidazol-5-amine, 2-methyl-N-[(1E)-1-naphthalenylmethylene]-1-(phenylmethyl)- [ACD/Index Name]
1-benzyl-2-methyl-N-(1-naphthylmethylene)-1H-benzimidazol-5-amine

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

ZINC02913122 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 628.7±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 89.6±3.0 kJ/mol
Flash Point: 334.1±26.8 °C
Index of Refraction: 1.650
Molar Refractivity: 119.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.68
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 696.22
ACD/KOC (pH 5.5): 1608.78
ACD/LogD (pH 7.4): 5.66
ACD/BCF (pH 7.4): 11113.06
ACD/KOC (pH 7.4): 25679.55
Polar Surface Area: 30 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 45.4±7.0 dyne/cm
Molar Volume: 327.7±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) =  6.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.05E-013  (Modified Grain method)
    Subcooled liquid VP: 1.81E-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):  0.001105
       log Kow used: 6.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0025544 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 :   1.24E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.705E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.42  (KowWin est)
  Log Kaw used:  -7.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.715
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7516
   Biowin2 (Non-Linear Model)     :   0.5133
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3166  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2424  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3056
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7232
 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):  2.41E-008 Pa (1.81E-010 mm Hg)
  Log Koa (Koawin est  ): 13.715
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  124 
       Octanol/air (Koa) model:  12.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.6174 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.140 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    :  1.775E+007
      Log Koc:  7.249 

 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 = 4.244 (BCF = 1.756e+004)
       log Kow used: 6.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.149E+005  hours   (3.812E+004 days)
    Half-Life from Model Lake : 9.981E+006  hours   (4.159E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.31  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.54  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       0.0337          2.28         1000       
   Water     2.76            900          1000       
   Soil      32.5            1.8e+003     1000       
   Sediment  64.7            8.1e+003     0          
     Persistence Time: 2.87e+003 hr




                    

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