ChemSpider 2D Image | 1-Decyl-2-(4-methoxyphenyl)-1H-benzimidazole | C24H32N2O

1-Decyl-2-(4-methoxyphenyl)-1H-benzimidazole

  • Molecular FormulaC24H32N2O
  • Average mass364.524 Da
  • Monoisotopic mass364.251465 Da
  • ChemSpider ID3692755

More details:

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

1-Decyl-2-(4-methoxyphenyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
1-Decyl-2-(4-methoxyphenyl)-1H-benzimidazole [ACD/IUPAC Name]
1-Décyl-2-(4-méthoxyphényl)-1H-benzimidazole [French] [ACD/IUPAC Name]
1H-Benzimidazole, 1-decyl-2-(4-methoxyphenyl)- [ACD/Index Name]
1-(1-decylbenzimidazol-2-yl)-4-methoxybenzene

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 514.0±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.6±3.0 kJ/mol
Flash Point: 264.6±30.7 °C
Index of Refraction: 1.555
Molar Refractivity: 113.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 8.83
ACD/LogD (pH 5.5): 8.09
ACD/BCF (pH 5.5): 696663.88
ACD/KOC (pH 5.5): 432940.66
ACD/LogD (pH 7.4): 8.39
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 868846.19
Polar Surface Area: 27 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 37.5±7.0 dyne/cm
Molar Volume: 353.5±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) =  8.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-011  (Modified Grain method)
    Subcooled liquid VP: 4.17E-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):  0.0006793
       log Kow used: 8.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00015832 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.55E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.970E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.05  (KowWin est)
  Log Kaw used:  -4.730  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.780
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8143
   Biowin2 (Non-Linear Model)     :   0.8726
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6338  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6680  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3342
   Biowin6 (MITI Non-Linear Model):   0.1407
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0077
 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):  5.56E-007 Pa (4.17E-009 mm Hg)
  Log Koa (Koawin est  ): 12.780
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.4 
       Octanol/air (Koa) model:  1.48 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.0890 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.409 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.268E+006
      Log Koc:  6.103 

 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 = 1.876 (BCF = 75.17)
       log Kow used: 8.05 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2459  hours   (102.4 days)
    Half-Life from Model Lake : 2.698E+004  hours   (1124 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0365          2.82         1000       
   Water     1.88            900          1000       
   Soil      29.7            1.8e+003     1000       
   Sediment  68.4            8.1e+003     0          
     Persistence Time: 3.19e+003 hr

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