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ChemSpider 2D Image | 1-Allyl-4-{1-[2-(4-sec-butylphenoxy)ethyl]-1H-benzimidazol-2-yl}-2-pyrrolidinone | C26H31N3O2

1-Allyl-4-{1-[2-(4-sec-butylphenoxy)ethyl]-1H-benzimidazol-2-yl}-2-pyrrolidinone

  • Molecular FormulaC26H31N3O2
  • Average mass417.543 Da
  • Monoisotopic mass417.241638 Da
  • ChemSpider ID4991546

More details:






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

1-Allyl-4-{1-[2-(4-sec-butylphenoxy)ethyl]-1H-benzimidazol-2-yl}-2-pyrrolidinon [German] [ACD/IUPAC Name]
1-Allyl-4-{1-[2-(4-sec-butylphenoxy)ethyl]-1H-benzimidazol-2-yl}-2-pyrrolidinone [ACD/IUPAC Name]
1-Allyl-4-{1-[2-(4-sec-butylphénoxy)éthyl]-1H-benzimidazol-2-yl}-2-pyrrolidinone [French] [ACD/IUPAC Name]
1-Allyl-4-{1-[2-(4-sec-butylphenoxy)ethyl]-1H-benzimidazol-2-yl}pyrrolidin-2-one
2-Pyrrolidinone, 4-[1-[2-[4-(1-methylpropyl)phenoxy]ethyl]-1H-benzimidazol-2-yl]-1-(2-propen-1-yl)- [ACD/Index Name]
1-allyl-4-(1-(2-(4-(sec-butyl)phenoxy)ethyl)-1H-benzo[d]imidazol-2-yl)pyrrolidin-2-one
1-Allyl-4-{1-[2-(4-sec-butyl-phenoxy)-ethyl]-1H-benzoimidazol-2-yl}-pyrrolidin-2-one
4-(1-{2-[4-(butan-2-yl)phenoxy]ethyl}-1H-benzimidazol-2-yl)-1-(prop-2-en-1-yl)pyrrolidin-2-one
4-(1-{2-[4-(methylpropyl)phenoxy]ethyl}benzimidazol-2-yl)-1-prop-2-enylpyrrolidin-2-one
4-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASN 11787865 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 634.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.8±3.0 kJ/mol
Flash Point: 337.6±31.5 °C
Index of Refraction: 1.601
Molar Refractivity: 124.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.87
ACD/LogD (pH 5.5): 5.19
ACD/BCF (pH 5.5): 4931.10
ACD/KOC (pH 5.5): 14427.52
ACD/LogD (pH 7.4): 5.28
ACD/BCF (pH 7.4): 6060.22
ACD/KOC (pH 7.4): 17731.11
Polar Surface Area: 47 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 42.4±7.0 dyne/cm
Molar Volume: 364.2±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) =  5.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-013  (Modified Grain method)
    Subcooled liquid VP: 4.27E-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):  0.02441
       log Kow used: 5.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01268 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.20E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.341E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.84  (KowWin est)
  Log Kaw used:  -11.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.371
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0002
   Biowin2 (Non-Linear Model)     :   0.9598
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0144  (months      )
   Biowin4 (Primary Survey Model) :   3.3908  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0945
   Biowin6 (MITI Non-Linear Model):   0.0288
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9957
 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):  5.69E-009 Pa (4.27E-011 mm Hg)
  Log Koa (Koawin est  ): 17.371
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  527 
       Octanol/air (Koa) model:  5.77E+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 = 180.0838 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.713 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  9.661E+005
      Log Koc:  5.985 

 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 = 3.799 (BCF = 6289)
       log Kow used: 5.84 (estimated)

 Volatilization from Water:
    Henry LC:  7.2E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.662E+010  hours   (6.924E+008 days)
    Half-Life from Model Lake : 1.813E+011  hours   (7.553E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              91.33  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.57  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       0.00519         1.34         1000       
   Water     3.06            1.44e+003    1000       
   Soil      49.3            2.88e+003    1000       
   Sediment  47.6            1.3e+004     0          
     Persistence Time: 4.42e+003 hr




                    

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