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ChemSpider 2D Image | 1-Allyl-4-{1-[4-(3,5-dimethylphenoxy)butyl]-1H-benzimidazol-2-yl}-2-pyrrolidinone | C26H31N3O2

1-Allyl-4-{1-[4-(3,5-dimethylphenoxy)butyl]-1H-benzimidazol-2-yl}-2-pyrrolidinone

  • Molecular FormulaC26H31N3O2
  • Average mass417.543 Da
  • Monoisotopic mass417.241638 Da
  • ChemSpider ID4991573

More details:

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

1-Allyl-4-{1-[4-(3,5-dimethylphenoxy)butyl]-1H-benzimidazol-2-yl}-2-pyrrolidinon [German] [ACD/IUPAC Name]
1-Allyl-4-{1-[4-(3,5-dimethylphenoxy)butyl]-1H-benzimidazol-2-yl}-2-pyrrolidinone [ACD/IUPAC Name]
1-Allyl-4-{1-[4-(3,5-diméthylphénoxy)butyl]-1H-benzimidazol-2-yl}-2-pyrrolidinone [French] [ACD/IUPAC Name]
1-Allyl-4-{1-[4-(3,5-dimethylphenoxy)butyl]-1H-benzimidazol-2-yl}pyrrolidin-2-one
2-Pyrrolidinone, 4-[1-[4-(3,5-dimethylphenoxy)butyl]-1H-benzimidazol-2-yl]-1-(2-propen-1-yl)- [ACD/Index Name]
1-Allyl-4-{1-[4-(3,5-dimethyl-phenoxy)-butyl]-1H-benzoimidazol-2-yl}-pyrrolidin-2-one
4-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one
4-{1-[4-(3,5-dimethylphenoxy)butyl]-1H-benzimidazol-2-yl}-1-(prop-2-en-1-yl)pyrrolidin-2-one
4-{1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl}-1-prop-2-enylpyrrolidin-2-one

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

ASN 11787937 [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: 648.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.6±3.0 kJ/mol
Flash Point: 345.9±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: 5.63
ACD/LogD (pH 5.5): 5.01
ACD/BCF (pH 5.5): 3380.40
ACD/KOC (pH 5.5): 10167.60
ACD/LogD (pH 7.4): 5.22
ACD/BCF (pH 7.4): 5471.21
ACD/KOC (pH 7.4): 16456.35
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) =  5.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.22E-014  (Modified Grain method)
    Subcooled liquid VP: 2.8E-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):  0.01892
       log Kow used: 5.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0077717 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.99E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.806E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.97  (KowWin est)
  Log Kaw used:  -11.611  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.581
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0548
   Biowin2 (Non-Linear Model)     :   0.9770
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9395  (months      )
   Biowin4 (Primary Survey Model) :   3.3223  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2276
   Biowin6 (MITI Non-Linear Model):   0.0523
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3773
 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):  3.73E-009 Pa (2.8E-011 mm Hg)
  Log Koa (Koawin est  ): 17.581
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  804 
       Octanol/air (Koa) model:  9.35E+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 = 300.4774 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.630 Min
   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    :  9.034E+005
      Log Koc:  5.956 

 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 = 3.898 (BCF = 7915)
       log Kow used: 5.97 (estimated)

 Volatilization from Water:
    Henry LC:  5.99E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.997E+010  hours   (8.322E+008 days)
    Half-Life from Model Lake : 2.179E+011  hours   (9.079E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.25  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       0.00483         0.824        1000       
   Water     2.78            1.44e+003    1000       
   Soil      44.7            2.88e+003    1000       
   Sediment  52.5            1.3e+004     0          
     Persistence Time: 4.38e+003 hr

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