ChemSpider 2D Image | 1-(1-Octadecyl-1H-benzimidazol-2-yl)ethanol | C27H46N2O

1-(1-Octadecyl-1H-benzimidazol-2-yl)ethanol

  • Molecular FormulaC27H46N2O
  • Average mass414.667 Da
  • Monoisotopic mass414.361023 Da
  • ChemSpider ID2942763

More details:

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

1-(1-Octadecyl-1H-benzimidazol-2-yl)ethanol [ACD/IUPAC Name]
1-(1-Octadecyl-1H-benzimidazol-2-yl)ethanol [German] [ACD/IUPAC Name]
1-(1-Octadécyl-1H-benzimidazol-2-yl)éthanol [French] [ACD/IUPAC Name]
1H-Benzimidazole-2-methanol, α-methyl-1-octadecyl- [ACD/Index Name]
1-(1-Octadecyl-1H-benzoimidazol-2-yl)-ethanol
1-(1-octadecylbenzimidazol-2-yl)ethan-1-ol
1-(1-octadecylbenzimidazol-2-yl)ethanol
305347-38-0 [RN]
AC1MVPCA
AGN-PC-0KYZSN
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 546.6±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 86.9±3.0 kJ/mol
    Flash Point: 284.4±25.4 °C
    Index of Refraction: 1.527
    Molar Refractivity: 129.4±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 18
    #Rule of 5 Violations: 1
    ACD/LogP: 10.57
    ACD/LogD (pH 5.5): 9.58
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 3176632.25
    ACD/LogD (pH 7.4): 9.77
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 4923507.00
    Polar Surface Area: 38 Å2
    Polarizability: 51.3±0.5 10-24cm3
    Surface Tension: 36.1±7.0 dyne/cm
    Molar Volume: 421.0±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) =  9.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-014  (Modified Grain method)
    Subcooled liquid VP: 2.82E-012 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):  1.48e-005
       log Kow used: 9.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3532e-005 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 :   5.18E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.903E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.63  (KowWin est)
  Log Kaw used:  -5.674  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.304
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8173
   Biowin2 (Non-Linear Model)     :   0.5204
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7411  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6480  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5036
   Biowin6 (MITI Non-Linear Model):   0.4114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5852
 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):  3.76E-010 Pa (2.82E-012 mm Hg)
  Log Koa (Koawin est  ): 15.304
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.98E+003 
       Octanol/air (Koa) model:  494 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.1667 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.105 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    :  9.433E+005
      Log Koc:  5.975 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 9.63 (estimated)

 Volatilization from Water:
    Henry LC:  5.18E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.302E+004  hours   (959.1 days)
    Half-Life from Model Lake : 2.513E+005  hours   (1.047E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0296          2.21         1000       
   Water     1.87            900          1000       
   Soil      29.3            1.8e+003     1000       
   Sediment  68.8            8.1e+003     0          
     Persistence Time: 3.18e+003 hr

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