ChemSpider 2D Image | 2-[1-(6-Methoxy-2-naphthyl)ethyl]-1H-benzimidazole | C20H18N2O

2-[1-(6-Methoxy-2-naphthyl)ethyl]-1H-benzimidazole

  • Molecular FormulaC20H18N2O
  • Average mass302.370 Da
  • Monoisotopic mass302.141907 Da
  • ChemSpider ID2232936

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

1H-Benzimidazole, 2-[1-(6-methoxy-2-naphthalenyl)ethyl]- [ACD/Index Name]
2-(1-(6-Methoxynaphthalen-2-yl)ethyl)-1H-benzo[d]imidazole
2-[1-(6-Methoxy-2-naphthyl)ethyl]-1H-benzimidazol [German] [ACD/IUPAC Name]
2-[1-(6-Methoxy-2-naphthyl)ethyl]-1H-benzimidazole [ACD/IUPAC Name]
2-[1-(6-Méthoxy-2-naphtyl)éthyl]-1H-benzimidazole [French] [ACD/IUPAC Name]
709000-02-2 [RN]
1H-benzimidazole, 2-[1-(6-methoxy-2-naphthalenyl)ethyl]
2-(1-(6-methoxy-2-naphthyl)ethyl)-1H-benzimidazole
2-(benzimidazol-2-ylethyl)-6-methoxynaphthalene
2-[1-(6-methoxynaphthalen-2-yl)ethyl]-1H-benzimidazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv3_011558 [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: 560.8±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 81.2±3.0 kJ/mol
    Flash Point: 196.2±15.6 °C
    Index of Refraction: 1.686
    Molar Refractivity: 95.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.42
    ACD/LogD (pH 5.5): 4.53
    ACD/BCF (pH 5.5): 1331.91
    ACD/KOC (pH 5.5): 4674.87
    ACD/LogD (pH 7.4): 4.91
    ACD/BCF (pH 7.4): 3147.53
    ACD/KOC (pH 7.4): 11047.53
    Polar Surface Area: 38 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 53.2±3.0 dyne/cm
    Molar Volume: 249.9±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) =  5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.61E-011  (Modified Grain method)
    Subcooled liquid VP: 5.16E-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):  0.03589
       log Kow used: 5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.04692 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.002E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.16  (KowWin est)
  Log Kaw used:  -7.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.151
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7902
   Biowin2 (Non-Linear Model)     :   0.8235
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3980  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4201  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0810
   Biowin6 (MITI Non-Linear Model):   0.0330
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1807
 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):  6.88E-007 Pa (5.16E-009 mm Hg)
  Log Koa (Koawin est  ): 13.151
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.36 
       Octanol/air (Koa) model:  3.48 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.0716 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.831E+004
      Log Koc:  4.993 

 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 = 3.276 (BCF = 1890)
       log Kow used: 5.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.072E+006  hours   (1.697E+005 days)
    Half-Life from Model Lake : 4.443E+007  hours   (1.851E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              82.17  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.46  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       0.033           1.28         1000       
   Water     9.83            900          1000       
   Soil      58.5            1.8e+003     1000       
   Sediment  31.7            8.1e+003     0          
     Persistence Time: 1.63e+003 hr

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