ChemSpider 2D Image | 2-(4-Methoxybenzyl)-1H-benzimidazole | C15H14N2O

2-(4-Methoxybenzyl)-1H-benzimidazole

  • Molecular FormulaC15H14N2O
  • Average mass238.285 Da
  • Monoisotopic mass238.110611 Da
  • ChemSpider ID667909

More details:

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

1H-Benzimidazole, 2-[(4-methoxyphenyl)methyl]- [ACD/Index Name]
2-(4-Methoxybenzyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
2-(4-Methoxybenzyl)-1H-benzimidazole [ACD/IUPAC Name]
2-(4-Méthoxybenzyl)-1H-benzimidazole [French] [ACD/IUPAC Name]
1-(benzimidazol-2-ylmethyl)-4-methoxybenzene
2-(4-methoxybenzyl)-1H-benzo[d]imidazole
2-(4-Methoxy-benzyl)-1H-benzoimidazole
2-[(4-methoxyphenyl)methyl]-1H-1,3-benzodiazole
2-[(4-methoxyphenyl)methyl]-1H-benzimidazole
53039-62-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 06264439 [DBID]
IFLab1_000367 [DBID]
ZINC00238279 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 487.3±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.4±3.0 kJ/mol
    Flash Point: 173.5±14.3 °C
    Index of Refraction: 1.652
    Molar Refractivity: 72.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.84
    ACD/LogD (pH 5.5): 3.30
    ACD/BCF (pH 5.5): 144.91
    ACD/KOC (pH 5.5): 901.52
    ACD/LogD (pH 7.4): 3.75
    ACD/BCF (pH 7.4): 417.27
    ACD/KOC (pH 7.4): 2595.88
    Polar Surface Area: 38 Å2
    Polarizability: 28.8±0.5 10-24cm3
    Surface Tension: 51.8±3.0 dyne/cm
    Molar Volume: 198.5±3.0 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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-008  (Modified Grain method)
    Subcooled liquid VP: 4.13E-007 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):  24.49
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2887 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.524E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -7.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.673
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8207
   Biowin2 (Non-Linear Model)     :   0.9206
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5396  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5125  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2089
   Biowin6 (MITI Non-Linear Model):   0.1020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0493
 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):  5.51E-005 Pa (4.13E-007 mm Hg)
  Log Koa (Koawin est  ): 10.673
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0545 
       Octanol/air (Koa) model:  0.0116 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.663 
       Mackay model           :  0.813 
       Octanol/air (Koa) model:  0.48 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.4169 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.093 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.738 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5246
      Log Koc:  3.720 

 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 = 2.049 (BCF = 112)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.683E+005  hours   (1.951E+004 days)
    Half-Life from Model Lake : 5.109E+006  hours   (2.129E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       0.0319          2.19         1000       
   Water     13.7            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  1.17            8.1e+003     0          
     Persistence Time: 1.48e+003 hr

    Click to predict properties on the Chemicalize site


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