ChemSpider 2D Image | [1-(2,5-Dimethylbenzyl)-1H-benzimidazol-2-yl]methanol | C17H18N2O

[1-(2,5-Dimethylbenzyl)-1H-benzimidazol-2-yl]methanol

  • Molecular FormulaC17H18N2O
  • Average mass266.338 Da
  • Monoisotopic mass266.141907 Da
  • ChemSpider ID834875

More details:






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

[1-(2,5-Dimethylbenzyl)-1H-benzimidazol-2-yl]methanol [ACD/IUPAC Name]
[1-(2,5-Dimethylbenzyl)-1H-benzimidazol-2-yl]methanol [German] [ACD/IUPAC Name]
[1-(2,5-Diméthylbenzyl)-1H-benzimidazol-2-yl]méthanol [French] [ACD/IUPAC Name]
[1-(2,5-Dimethyl-benzyl)-1H-benzoimidazol-2-yl]-methanol
1H-Benzimidazole-2-methanol, 1-[(2,5-dimethylphenyl)methyl]- [ACD/Index Name]
(1-(2,5-dimethylbenzyl)-1H-benzimidazol-2-yl)methanol
(1-(2,5-dimethylbenzyl)-1H-benzo[d]imidazol-2-yl)methanol
[1-(2,5-dimethylbenzyl)benzimidazol-2-yl]methanol
[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]methanol
{1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl}methan-1-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 07327696 [DBID]
ChemDiv3_011428 [DBID]
MLS000063267 [DBID]
SMR000074865 [DBID]
ZINC00572604 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 486.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.2±3.0 kJ/mol
    Flash Point: 248.0±28.7 °C
    Index of Refraction: 1.614
    Molar Refractivity: 80.7±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.01
    ACD/LogD (pH 5.5): 3.32
    ACD/BCF (pH 5.5): 191.30
    ACD/KOC (pH 5.5): 1456.30
    ACD/LogD (pH 7.4): 3.36
    ACD/BCF (pH 7.4): 209.91
    ACD/KOC (pH 7.4): 1597.96
    Polar Surface Area: 38 Å2
    Polarizability: 32.0±0.5 10-24cm3
    Surface Tension: 42.2±7.0 dyne/cm
    Molar Volume: 231.8±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) =  3.67
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  468.26  (Adapted Stein & Brown method)
        Melting Pt (deg C):  192.20  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.02E-011  (Modified Grain method)
        Subcooled liquid VP: 1.72E-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):  14.16
           log Kow used: 3.67 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  25.287 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Benzyl Alcohols
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.10E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.475E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.67  (KowWin est)
      Log Kaw used:  -8.897  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.567
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8888
       Biowin2 (Non-Linear Model)     :   0.8174
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6209  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4559  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1100
       Biowin6 (MITI Non-Linear Model):   0.0496
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4574
     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):  2.29E-007 Pa (1.72E-009 mm Hg)
      Log Koa (Koawin est  ): 12.567
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  13.1 
           Octanol/air (Koa) model:  0.906 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.998 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  0.986 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 109.5749 E-12 cm3/molecule-sec
          Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.171 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1947
          Log Koc:  3.289 
    
     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 = 1.473 (BCF = 29.75)
           log Kow used: 3.67 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.1E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.082E+007  hours   (1.284E+006 days)
        Half-Life from Model Lake : 3.363E+008  hours   (1.401E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              17.51  percent
        Total biodegradation:        0.22  percent
        Total sludge adsorption:    17.29  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       0.0554          2.34         1000       
       Water     14.9            900          1000       
       Soil      83.5            1.8e+003     1000       
       Sediment  1.61            8.1e+003     0          
         Persistence Time: 1.32e+003 hr
    
    
    
    
                        

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