ChemSpider 2D Image | 5,6-Dimethyl-1-(4-phenoxybutyl)-1H-benzimidazole | C19H22N2O

5,6-Dimethyl-1-(4-phenoxybutyl)-1H-benzimidazole

  • Molecular FormulaC19H22N2O
  • Average mass294.391 Da
  • Monoisotopic mass294.173218 Da
  • ChemSpider ID1596267

More details:

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

1H-Benzimidazole, 5,6-dimethyl-1-(4-phenoxybutyl)- [ACD/Index Name]
5,6-Dimethyl-1-(4-phenoxybutyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
5,6-Dimethyl-1-(4-phenoxybutyl)-1H-benzimidazole [ACD/IUPAC Name]
5,6-Diméthyl-1-(4-phénoxybutyl)-1H-benzimidazole [French] [ACD/IUPAC Name]
[4-(5,6-dimethylbenzimidazolyl)butoxy]benzene
4-(5,6-dimethyl-1H-benzimidazol-1-yl)butyl phenyl ether
5,6-dimethyl-1-(4-phenoxybutyl)-1H-1,3-benzodiazole
5,6-dimethyl-1-(4-phenoxybutyl)-1H-benzo[d]imidazole
5,6-dimethyl-1-(4-phenoxybutyl)benzimidazole
638140-75-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000594173 [DBID]
NCGC00114712-01 [DBID]
SMR000143211 [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: 478.6±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.3±3.0 kJ/mol
    Flash Point: 243.2±29.3 °C
    Index of Refraction: 1.577
    Molar Refractivity: 90.5±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.99
    ACD/LogD (pH 5.5): 3.94
    ACD/BCF (pH 5.5): 417.77
    ACD/KOC (pH 5.5): 1754.87
    ACD/LogD (pH 7.4): 4.54
    ACD/BCF (pH 7.4): 1638.57
    ACD/KOC (pH 7.4): 6882.99
    Polar Surface Area: 27 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 38.8±7.0 dyne/cm
    Molar Volume: 273.2±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) =  5.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.27E-009  (Modified Grain method)
    Subcooled liquid VP: 2.76E-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):  0.2222
       log Kow used: 5.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.061919 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.64E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.093E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.59  (KowWin est)
  Log Kaw used:  -5.404  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.994
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9767
   Biowin2 (Non-Linear Model)     :   0.9825
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3628  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3679  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3779
   Biowin6 (MITI Non-Linear Model):   0.2047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1707
 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):  3.68E-005 Pa (2.76E-007 mm Hg)
  Log Koa (Koawin est  ): 10.994
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0815 
       Octanol/air (Koa) model:  0.0242 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.746 
       Mackay model           :  0.867 
       Octanol/air (Koa) model:  0.659 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.5745 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.852 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.807 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.302E+004
      Log Koc:  4.724 

 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 = 3.605 (BCF = 4029)
       log Kow used: 5.59 (estimated)

 Volatilization from Water:
    Henry LC:  9.64E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.042E+004  hours   (434.3 days)
    Half-Life from Model Lake : 1.138E+005  hours   (4744 days)

 Removal In Wastewater Treatment:
    Total removal:              89.31  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.56  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       0.0367          1.7          1000       
   Water     6.42            900          1000       
   Soil      45              1.8e+003     1000       
   Sediment  48.5            8.1e+003     0          
     Persistence Time: 2.04e+003 hr

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