ChemSpider 2D Image | 1-Allyl-4-[1-(4-m-tolyloxy-butyl)-1H-benzoimidazol-2-yl]-pyrrolidin-2-one | C25H29N3O2

1-Allyl-4-[1-(4-m-tolyloxy-butyl)-1H-benzoimidazol-2-yl]-pyrrolidin-2-one

  • Molecular FormulaC25H29N3O2
  • Average mass403.517 Da
  • Monoisotopic mass403.225983 Da
  • ChemSpider ID4991572

More details:






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

1-Allyl-4-[1-(4-m-tolyloxy-butyl)-1H-benzoimidazol-2-yl]-pyrrolidin-2-one
1-Allyl-4-{1-[4-(3-methylphenoxy)butyl]-1H-benzimidazol-2-yl}-2-pyrrolidinon [German] [ACD/IUPAC Name]
1-Allyl-4-{1-[4-(3-methylphenoxy)butyl]-1H-benzimidazol-2-yl}-2-pyrrolidinone [ACD/IUPAC Name]
1-Allyl-4-{1-[4-(3-méthylphénoxy)butyl]-1H-benzimidazol-2-yl}-2-pyrrolidinone [French] [ACD/IUPAC Name]
1-Allyl-4-{1-[4-(3-methylphenoxy)butyl]-1H-benzimidazol-2-yl}pyrrolidin-2-one
2-Pyrrolidinone, 4-[1-[4-(3-methylphenoxy)butyl]-1H-benzimidazol-2-yl]-1-(2-propen-1-yl)- [ACD/Index Name]
1-allyl-4-(1-(4-(m-tolyloxy)butyl)-1H-benzo[d]imidazol-2-yl)pyrrolidin-2-one
4-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one
4-{1-[4-(3-methylphenoxy)butyl]-1H-benzimidazol-2-yl}-1-(prop-2-en-1-yl)pyrrolidin-2-one
4-{1-[4-(3-methylphenoxy)butyl]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 11787936 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 638.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.3±3.0 kJ/mol
Flash Point: 339.8±31.5 °C
Index of Refraction: 1.606
Molar Refractivity: 120.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.17
ACD/LogD (pH 5.5): 4.41
ACD/BCF (pH 5.5): 1186.53
ACD/KOC (pH 5.5): 4805.81
ACD/LogD (pH 7.4): 4.62
ACD/BCF (pH 7.4): 1920.23
ACD/KOC (pH 7.4): 7777.55
Polar Surface Area: 47 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 43.8±7.0 dyne/cm
Molar Volume: 349.1±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) =  5.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-013  (Modified Grain method)
    Subcooled liquid VP: 5.64E-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):  0.06784
       log Kow used: 5.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.025179 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.43E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.143E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.42  (KowWin est)
  Log Kaw used:  -11.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.074
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0068
   Biowin2 (Non-Linear Model)     :   0.9668
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0454  (months      )
   Biowin4 (Primary Survey Model) :   3.4110  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2361
   Biowin6 (MITI Non-Linear Model):   0.0643
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1010
 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):  7.52E-009 Pa (5.64E-011 mm Hg)
  Log Koa (Koawin est  ): 17.074
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  399 
       Octanol/air (Koa) model:  2.91E+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 = 209.9250 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.611 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    :  5.578E+005
      Log Koc:  5.746 

 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 = 3.477 (BCF = 2999)
       log Kow used: 5.42 (estimated)

 Volatilization from Water:
    Henry LC:  5.43E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.166E+010  hours   (9.025E+008 days)
    Half-Life from Model Lake : 2.363E+011  hours   (9.845E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              87.19  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.45  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       0.00397         1.16         1000       
   Water     4.7             1.44e+003    1000       
   Soil      60.8            2.88e+003    1000       
   Sediment  34.5            1.3e+004     0          
     Persistence Time: 3.77e+003 hr




                    

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