ChemSpider 2D Image | [1-(1-Naphthylmethyl)-1H-benzimidazol-2-yl]methanol | C19H16N2O

[1-(1-Naphthylmethyl)-1H-benzimidazol-2-yl]methanol

  • Molecular FormulaC19H16N2O
  • Average mass288.343 Da
  • Monoisotopic mass288.126251 Da
  • ChemSpider ID770182

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

(1-Naphthalen-1-ylmethyl-1H-benzoimidazol-2-yl)-methanol
[1-(1-Naphthylmethyl)-1H-benzimidazol-2-yl]methanol [ACD/IUPAC Name]
[1-(1-Naphthylmethyl)-1H-benzimidazol-2-yl]methanol [German] [ACD/IUPAC Name]
[1-(1-Naphtylméthyl)-1H-benzimidazol-2-yl]méthanol [French] [ACD/IUPAC Name]
1H-Benzimidazole-2-methanol, 1-(1-naphthalenylmethyl)- [ACD/Index Name]
(1-(naphthalen-1-ylmethyl)-1H-benzo[d]imidazol-2-yl)methanol
[1-(naphthalen-1-ylmethyl)-1H-benzimidazol-2-yl]methanol
[1-(naphthalen-1-ylmethyl)benzimidazol-2-yl]methanol
[1-(naphthylmethyl)benzimidazol-2-yl]methan-1-ol
{1-[(naphthalen-1-yl)methyl]-1H-1,3-benzodiazol-2-yl}methanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 10320638 [DBID]
ZINC00452637 [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: 552.5±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.7±3.0 kJ/mol
    Flash Point: 287.9±28.2 °C
    Index of Refraction: 1.662
    Molar Refractivity: 87.8±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.32
    ACD/LogD (pH 5.5): 3.39
    ACD/BCF (pH 5.5): 203.54
    ACD/KOC (pH 5.5): 1411.51
    ACD/LogD (pH 7.4): 3.54
    ACD/BCF (pH 7.4): 290.21
    ACD/KOC (pH 7.4): 2012.54
    Polar Surface Area: 38 Å2
    Polarizability: 34.8±0.5 10-24cm3
    Surface Tension: 49.3±7.0 dyne/cm
    Molar Volume: 237.2±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):  515.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.99E-013  (Modified Grain method)
    Subcooled liquid VP: 6.06E-011 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):  0.7011
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.4507 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 :   2.49E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.700E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -9.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.742
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7690
   Biowin2 (Non-Linear Model)     :   0.5080
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7219  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5612  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0056
   Biowin6 (MITI Non-Linear Model):   0.0236
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0956
 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):  8.08E-009 Pa (6.06E-011 mm Hg)
  Log Koa (Koawin est  ): 13.742
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  371 
       Octanol/air (Koa) model:  13.6 
   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 = 147.4703 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.870 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    :  8241
      Log Koc:  3.916 

 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 = 1.536 (BCF = 34.36)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.993E+008  hours   (1.664E+007 days)
    Half-Life from Model Lake : 4.356E+009  hours   (1.815E+008 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       0.0576          1.74         1000       
   Water     16.1            900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  2.11            8.1e+003     0          
     Persistence Time: 1.19e+003 hr

    Click to predict properties on the Chemicalize site


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