ChemSpider 2D Image | 1-(4-Methylbenzyl)-1H-benzimidazole-2-carbaldehyde | C16H14N2O

1-(4-Methylbenzyl)-1H-benzimidazole-2-carbaldehyde

  • Molecular FormulaC16H14N2O
  • Average mass250.295 Da
  • Monoisotopic mass250.110611 Da
  • ChemSpider ID834946

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

1-(4-Methylbenzyl)-1H-benzimidazol-2-carbaldehyd [German] [ACD/IUPAC Name]
1-(4-Methylbenzyl)-1H-benzimidazole-2-carbaldehyde [ACD/IUPAC Name]
1-(4-Méthylbenzyl)-1H-benzimidazole-2-carbaldéhyde [French] [ACD/IUPAC Name]
1-(4-Methylbenzyl)-1H-benzo[d]imidazole-2-carbaldehyde
1-[(4-methylphenyl)methyl]-1,3-benzodiazole-2-carbaldehyde
1-[(4-methylphenyl)methyl]-1H-1,3-benzodiazole-2-carbaldehyde
1-[(4-Methylphenyl)methyl]-1H-benzimidazole-2-carboxaldehyde
1H-Benzimidazole-2-carboxaldehyde, 1-[(4-methylphenyl)methyl]- [ACD/Index Name]
537010-30-3 [RN]
1-[(4-methylphenyl)methyl]benzimidazole-2-carbaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00572705 [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: 461.5±48.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.2±3.0 kJ/mol
    Flash Point: 232.9±29.6 °C
    Index of Refraction: 1.622
    Molar Refractivity: 76.3±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.68
    ACD/LogD (pH 5.5): 3.39
    ACD/BCF (pH 5.5): 222.54
    ACD/KOC (pH 5.5): 1663.55
    ACD/LogD (pH 7.4): 3.39
    ACD/BCF (pH 7.4): 224.05
    ACD/KOC (pH 7.4): 1674.82
    Polar Surface Area: 35 Å2
    Polarizability: 30.3±0.5 10-24cm3
    Surface Tension: 44.6±7.0 dyne/cm
    Molar Volume: 216.6±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.27E-008  (Modified Grain method)
    Subcooled liquid VP: 7.49E-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):  14.66
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.881 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.100E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -7.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.898
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9677
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5935  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6147  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4304
   Biowin6 (MITI Non-Linear Model):   0.3073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1839
 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):  9.99E-005 Pa (7.49E-007 mm Hg)
  Log Koa (Koawin est  ): 10.898
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.03 
       Octanol/air (Koa) model:  0.0194 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.52 
       Mackay model           :  0.706 
       Octanol/air (Koa) model:  0.608 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.4096 E-12 cm3/molecule-sec
      Half-Life =     0.252 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.026 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.613 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2456
      Log Koc:  3.390 

 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 = 2.191 (BCF = 155.1)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.323E+005  hours   (2.218E+004 days)
    Half-Life from Model Lake : 5.808E+006  hours   (2.42E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       0.0265          6.05         1000       
   Water     11.9            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  1.56            8.1e+003     0          
     Persistence Time: 1.73e+003 hr

    Click to predict properties on the Chemicalize site


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