ChemSpider 2D Image | 4-{1-[3-(2,6-Dimethylphenoxy)propyl]-1H-benzimidazol-2-yl}-1-(2-methyl-2-propanyl)-2-pyrrolidinone | C26H33N3O2

4-{1-[3-(2,6-Dimethylphenoxy)propyl]-1H-benzimidazol-2-yl}-1-(2-methyl-2-propanyl)-2-pyrrolidinone

  • Molecular FormulaC26H33N3O2
  • Average mass419.559 Da
  • Monoisotopic mass419.257263 Da
  • ChemSpider ID4991601

More details:

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

2-Pyrrolidinone, 1-(1,1-dimethylethyl)-4-[1-[3-(2,6-dimethylphenoxy)propyl]-1H-benzimidazol-2-yl]- [ACD/Index Name]
4-{1-[3-(2,6-Dimethylphenoxy)propyl]-1H-benzimidazol-2-yl}-1-(2-methyl-2-propanyl)-2-pyrrolidinon [German] [ACD/IUPAC Name]
4-{1-[3-(2,6-Dimethylphenoxy)propyl]-1H-benzimidazol-2-yl}-1-(2-methyl-2-propanyl)-2-pyrrolidinone [ACD/IUPAC Name]
4-{1-[3-(2,6-Diméthylphénoxy)propyl]-1H-benzimidazol-2-yl}-1-(2-méthyl-2-propanyl)-2-pyrrolidinone [French] [ACD/IUPAC Name]
1-(tert-butyl)-4-(1-(3-(2,6-dimethylphenoxy)propyl)-1H-benzo[d]imidazol-2-yl)pyrrolidin-2-one
1-tert-butyl-4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
1-tert-butyl-4-{1-[3-(2,6-dimethylphenoxy)propyl]-1,3-benzodiazol-2-yl}pyrrolidin-2-one
1-tert-butyl-4-{1-[3-(2,6-dimethylphenoxy)propyl]-1H-1,3-benzodiazol-2-yl}pyrrolidin-2-one
1-tert-butyl-4-{1-[3-(2,6-dimethylphenoxy)propyl]-1H-benzimidazol-2-yl}pyrrolidin-2-one
1-tert-Butyl-4-{1-[3-(2,6-dimethyl-phenoxy)-propyl]-1H-benzoimidazol-2-yl}-pyrrolidin-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASN 11788042 [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: 624.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.4±3.0 kJ/mol
    Flash Point: 331.4±31.5 °C
    Index of Refraction: 1.595
    Molar Refractivity: 125.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.61
    ACD/LogD (pH 5.5): 5.26
    ACD/BCF (pH 5.5): 5298.58
    ACD/KOC (pH 5.5): 14433.30
    ACD/LogD (pH 7.4): 5.42
    ACD/BCF (pH 7.4): 7769.34
    ACD/KOC (pH 7.4): 21163.65
    Polar Surface Area: 47 Å2
    Polarizability: 49.5±0.5 10-24cm3
    Surface Tension: 40.7±7.0 dyne/cm
    Molar Volume: 367.9±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) =  6.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-013  (Modified Grain method)
    Subcooled liquid VP: 5.35E-011 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):  0.01748
       log Kow used: 6.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.018576 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.04E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.327E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.00  (KowWin est)
  Log Kaw used:  -11.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.483
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8699
   Biowin2 (Non-Linear Model)     :   0.8806
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7230  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1659  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1730
   Biowin6 (MITI Non-Linear Model):   0.0310
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7817
 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):  7.13E-009 Pa (5.35E-011 mm Hg)
  Log Koa (Koawin est  ): 17.483
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  421 
       Octanol/air (Koa) model:  7.46E+004 
   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 = 155.1967 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.827 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    :  6.311E+005
      Log Koc:  5.800 

 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 = 3.918 (BCF = 8278)
       log Kow used: 6.00 (estimated)

 Volatilization from Water:
    Henry LC:  8.04E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.492E+010  hours   (6.215E+008 days)
    Half-Life from Model Lake : 1.627E+011  hours   (6.78E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.15  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.39  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       0.00192         1.65         1000       
   Water     1.29            4.32e+003    1000       
   Soil      57.8            8.64e+003    1000       
   Sediment  40.9            3.89e+004    0          
     Persistence Time: 1.18e+004 hr

    Click to predict properties on the Chemicalize site


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