ChemSpider 2D Image | 2-Ethyl-3-methyl-1-[(nonyloxy)methyl]-1H-benzimidazol-3-ium | C20H33N2O

2-Ethyl-3-methyl-1-[(nonyloxy)methyl]-1H-benzimidazol-3-ium

  • Molecular FormulaC20H33N2O
  • Average mass317.488 Da
  • Monoisotopic mass317.258728 Da
  • ChemSpider ID3510449

  • Charge - Charge

More details:

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

1H-Benzimidazolium, 2-ethyl-3-methyl-1-[(nonyloxy)methyl]- [ACD/Index Name]
2-Ethyl-3-methyl-1-[(nonyloxy)methyl]-1H-benzimidazol-3-ium [ACD/IUPAC Name]
2-Ethyl-3-methyl-1-[(nonyloxy)methyl]-1H-benzimidazol-3-ium [German] [ACD/IUPAC Name]
2-Éthyl-3-méthyl-1-[(nonyloxy)méthyl]-1H-benzimidazol-3-ium [French] [ACD/IUPAC Name]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 18 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  7.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.21E-009  (Modified Grain method)
    Subcooled liquid VP: 3.47E-007 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):  0.008825
       log Kow used: 7.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.060235 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.346E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.08  (KowWin est)
  Log Kaw used:  -2.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.028
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4126
   Biowin2 (Non-Linear Model)     :   0.0763
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7146  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5819  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1952
   Biowin6 (MITI Non-Linear Model):   0.0803
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2472
 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):  4.63E-005 Pa (3.47E-007 mm Hg)
  Log Koa (Koawin est  ): 10.028
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0648 
       Octanol/air (Koa) model:  0.00262 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.701 
       Mackay model           :  0.838 
       Octanol/air (Koa) model:  0.173 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.7993 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.108 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.77 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.499E+004
      Log Koc:  4.398 

 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 = 3.200 (BCF = 1585)
       log Kow used: 7.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      39.55  hours   (1.648 days)
    Half-Life from Model Lake :      580.7  hours   (24.19 days)

 Removal In Wastewater Treatment:
    Total removal:              93.88  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.10  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       0.0316          2.22         1000       
   Water     2.08            900          1000       
   Soil      29.8            1.8e+003     1000       
   Sediment  68.1            8.1e+003     0          
     Persistence Time: 3.07e+003 hr

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