ChemSpider 2D Image | 2-Ethyl-6-methoxy-1-propoxy-1H-benzimidazole | C13H18N2O2

2-Ethyl-6-methoxy-1-propoxy-1H-benzimidazole

  • Molecular FormulaC13H18N2O2
  • Average mass234.294 Da
  • Monoisotopic mass234.136826 Da
  • ChemSpider ID410650

More details:

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

1H-Benzimidazole, 2-ethyl-6-methoxy-1-propoxy- [ACD/Index Name]
2-Ethyl-6-methoxy-1-propoxy-1H-benzimidazol [German] [ACD/IUPAC Name]
2-Ethyl-6-methoxy-1-propoxy-1H-benzimidazole [ACD/IUPAC Name]
2-Éthyl-6-méthoxy-1-propoxy-1H-benzimidazole [French] [ACD/IUPAC Name]
2-Ethyl-6-methoxy-1-propoxy-1H-benzoimidazole
2-Ethyl-6-methoxy-1-propoxybenzimidazole

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

AIDS051661 [DBID]
AIDS-051661 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 357.0±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.2±3.0 kJ/mol
Flash Point: 169.7±25.7 °C
Index of Refraction: 1.545
Molar Refractivity: 66.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.66
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 84.43
ACD/KOC (pH 5.5): 824.92
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 87.29
ACD/KOC (pH 7.4): 852.92
Polar Surface Area: 36 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 36.0±7.0 dyne/cm
Molar Volume: 210.8±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-006  (Modified Grain method)
    Subcooled liquid VP: 1.63E-005 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):  34.83
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.167 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.913E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8226
   Biowin2 (Non-Linear Model)     :   0.9246
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5484  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5183  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2793
   Biowin6 (MITI Non-Linear Model):   0.1465
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4193
 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):  0.00217 Pa (1.63E-005 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00138 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0475 
       Mackay model           :  0.0994 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.8400 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.624 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0735 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2668
      Log Koc:  3.426 

 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 = 1.931 (BCF = 85.33)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  9.91E-009 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:  9.04E+004  hours   (3767 days)
    Half-Life from Model Lake : 9.863E+005  hours   (4.11E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  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       0.0324          1.25         1000       
   Water     15.5            900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  0.932           8.1e+003     0          
     Persistence Time: 1.28e+003 hr

Click to predict properties on the Chemicalize site


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