ChemSpider 2D Image | 4-{1-[2-(2,6-Dimethylphenoxy)ethyl]-1H-benzimidazol-2-yl}-1-(2-methyl-2-propanyl)-2-pyrrolidinone | C25H31N3O2

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

  • Molecular FormulaC25H31N3O2
  • Average mass405.533 Da
  • Monoisotopic mass405.241638 Da
  • ChemSpider ID4991594

More details:

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

2-Pyrrolidinone, 1-(1,1-dimethylethyl)-4-[1-[2-(2,6-dimethylphenoxy)ethyl]-1H-benzimidazol-2-yl]- [ACD/Index Name]
4-{1-[2-(2,6-Dimethylphenoxy)ethyl]-1H-benzimidazol-2-yl}-1-(2-methyl-2-propanyl)-2-pyrrolidinon [German] [ACD/IUPAC Name]
4-{1-[2-(2,6-Dimethylphenoxy)ethyl]-1H-benzimidazol-2-yl}-1-(2-methyl-2-propanyl)-2-pyrrolidinone [ACD/IUPAC Name]
4-{1-[2-(2,6-Diméthylphénoxy)éthyl]-1H-benzimidazol-2-yl}-1-(2-méthyl-2-propanyl)-2-pyrrolidinone [French] [ACD/IUPAC Name]
1-(tert-butyl)-4-(1-(2-(2,6-dimethylphenoxy)ethyl)-1H-benzo[d]imidazol-2-yl)pyrrolidin-2-one
1-tert-butyl-4-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
1-tert-butyl-4-{1-[2-(2,6-dimethylphenoxy)ethyl]-1H-1,3-benzodiazol-2-yl}pyrrolidin-2-one
1-tert-butyl-4-{1-[2-(2,6-dimethylphenoxy)ethyl]-1H-benzimidazol-2-yl}pyrrolidin-2-one
1-tert-Butyl-4-{1-[2-(2,6-dimethyl-phenoxy)-ethyl]-1H-benzoimidazol-2-yl}-pyrrolidin-2-one
887347-72-0 [RN]

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

ASN 11788021 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 609.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.5±3.0 kJ/mol
Flash Point: 322.3±31.5 °C
Index of Refraction: 1.600
Molar Refractivity: 120.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.28
ACD/LogD (pH 5.5): 5.10
ACD/BCF (pH 5.5): 4202.84
ACD/KOC (pH 5.5): 12873.62
ACD/LogD (pH 7.4): 5.19
ACD/BCF (pH 7.4): 5157.55
ACD/KOC (pH 7.4): 15797.95
Polar Surface Area: 47 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 41.1±7.0 dyne/cm
Molar Volume: 351.8±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) =  5.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.21E-013  (Modified Grain method)
    Subcooled liquid VP: 1.07E-010 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):  0.05615
       log Kow used: 5.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.061832 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.05E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.051E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.51  (KowWin est)
  Log Kaw used:  -11.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.117
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8766
   Biowin2 (Non-Linear Model)     :   0.9000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7540  (months      )
   Biowin4 (Primary Survey Model) :   3.1862  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1653
   Biowin6 (MITI Non-Linear Model):   0.0303
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8077
 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):  1.43E-008 Pa (1.07E-010 mm Hg)
  Log Koa (Koawin est  ): 17.117
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  210 
       Octanol/air (Koa) model:  3.21E+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 = 153.2960 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.837 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    :  3.422E+005
      Log Koc:  5.534 

 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 = 3.540 (BCF = 3466)
       log Kow used: 5.51 (estimated)

 Volatilization from Water:
    Henry LC:  6.05E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.949E+010  hours   (8.12E+008 days)
    Half-Life from Model Lake : 2.126E+011  hours   (8.858E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              88.41  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.66  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       0.00248         1.67         1000       
   Water     4.14            1.44e+003    1000       
   Soil      59.7            2.88e+003    1000       
   Sediment  36.1            1.3e+004     0          
     Persistence Time: 4.13e+003 hr

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