ChemSpider 2D Image | 1-Allyl-4-{1-[3-(2-allylphenoxy)propyl]-1H-benzimidazol-2-yl}-2-pyrrolidinone | C26H29N3O2

1-Allyl-4-{1-[3-(2-allylphenoxy)propyl]-1H-benzimidazol-2-yl}-2-pyrrolidinone

  • Molecular FormulaC26H29N3O2
  • Average mass415.527 Da
  • Monoisotopic mass415.225983 Da
  • ChemSpider ID4991559

More details:






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

1-Allyl-4-{1-[3-(2-allylphenoxy)propyl]-1H-benzimidazol-2-yl}-2-pyrrolidinon [German] [ACD/IUPAC Name]
1-Allyl-4-{1-[3-(2-allylphenoxy)propyl]-1H-benzimidazol-2-yl}-2-pyrrolidinone [ACD/IUPAC Name]
1-Allyl-4-{1-[3-(2-allylphénoxy)propyl]-1H-benzimidazol-2-yl}-2-pyrrolidinone [French] [ACD/IUPAC Name]
1-Allyl-4-{1-[3-(2-allylphenoxy)propyl]-1H-benzimidazol-2-yl}pyrrolidin-2-one
2-Pyrrolidinone, 1-(2-propen-1-yl)-4-[1-[3-[2-(2-propen-1-yl)phenoxy]propyl]-1H-benzimidazol-2-yl]- [ACD/Index Name]
1-(prop-2-en-1-yl)-4-(1-{3-[2-(prop-2-en-1-yl)phenoxy]propyl}-1H-benzimidazol-2-yl)pyrrolidin-2-one
1-allyl-4-(1-(3-(2-allylphenoxy)propyl)-1H-benzo[d]imidazol-2-yl)pyrrolidin-2-one
1-Allyl-4-{1-[3-(2-allyl-phenoxy)-propyl]-1H-benzoimidazol-2-yl}-pyrrolidin-2-one
1-prop-2-enyl-4-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
1-prop-2-enyl-4-{1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl}pyrrolidin-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASN 11787913 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 640.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.5±3.0 kJ/mol
Flash Point: 341.1±31.5 °C
Index of Refraction: 1.601
Molar Refractivity: 125.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.34
ACD/LogD (pH 5.5): 4.59
ACD/BCF (pH 5.5): 1655.52
ACD/KOC (pH 5.5): 6279.51
ACD/LogD (pH 7.4): 4.76
ACD/BCF (pH 7.4): 2423.74
ACD/KOC (pH 7.4): 9193.43
Polar Surface Area: 47 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 43.3±7.0 dyne/cm
Molar Volume: 365.1±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) =  5.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.63E-014  (Modified Grain method)
    Subcooled liquid VP: 2.95E-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):  0.02844
       log Kow used: 5.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0077905 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.37E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.275E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.78  (KowWin est)
  Log Kaw used:  -11.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.438
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0011
   Biowin2 (Non-Linear Model)     :   0.9609
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0189  (months      )
   Biowin4 (Primary Survey Model) :   3.3937  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0723
   Biowin6 (MITI Non-Linear Model):   0.0219
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0976
 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):  3.93E-009 Pa (2.95E-011 mm Hg)
  Log Koa (Koawin est  ): 17.438
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  763 
       Octanol/air (Koa) model:  6.73E+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 = 205.6703 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.624 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 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    :  1.1E+006
      Log Koc:  6.041 

 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 = 3.750 (BCF = 5625)
       log Kow used: 5.78 (estimated)

 Volatilization from Water:
    Henry LC:  5.37E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.223E+010  hours   (9.261E+008 days)
    Half-Life from Model Lake : 2.425E+011  hours   (1.01E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              90.94  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.18  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       0.00536         1.13         1000       
   Water     3.32            1.44e+003    1000       
   Soil      49.8            2.88e+003    1000       
   Sediment  46.9            1.3e+004     0          
     Persistence Time: 4.22e+003 hr




                    

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