ChemSpider 2D Image | 1-[3-(4-Methylbenzoyl)-1-imidazolidinyl]-2-(1-pyrrolidinyl)ethanone | C17H23N3O2

1-[3-(4-Methylbenzoyl)-1-imidazolidinyl]-2-(1-pyrrolidinyl)ethanone

  • Molecular FormulaC17H23N3O2
  • Average mass301.383 Da
  • Monoisotopic mass301.179016 Da
  • ChemSpider ID567308

More details:

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

1-[3-(4-Methylbenzoyl)-1-imidazolidinyl]-2-(1-pyrrolidinyl)ethanon [German] [ACD/IUPAC Name]
1-[3-(4-Methylbenzoyl)-1-imidazolidinyl]-2-(1-pyrrolidinyl)ethanone [ACD/IUPAC Name]
1-[3-(4-Méthylbenzoyl)-1-imidazolidinyl]-2-(1-pyrrolidinyl)éthanone [French] [ACD/IUPAC Name]
1-[3-(4-METHYLBENZOYL)IMIDAZOLIDIN-1-YL]-2-(PYRROLIDIN-1-YL)ETHAN-1-ONE
1-[3-(4-Methylbenzoyl)imidazolidin-1-yl]-2-(pyrrolidin-1-yl)ethanone
1-[3-(4-Methyl-benzoyl)-imidazolidin-1-yl]-2-pyrrolidin-1-yl-ethanone
Ethanone, 1-[3-(4-methylbenzoyl)-1-imidazolidinyl]-2-(1-pyrrolidinyl)- [ACD/Index Name]
1-(3-(4-methylbenzoyl)imidazolidin-1-yl)-2-(pyrrolidin-1-yl)ethanone
1-(4-methylbenzoyl)-3-(1-pyrrolidinylacetyl)imidazolidine
1-(4-methylbenzoyl)-3-(pyrrolidin-1-ylacetyl)imidazolidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1377/0061698 [DBID]
AG-205/10363011 [DBID]
BAS 03591852 [DBID]
BIM-0007771.P001 [DBID]
CBMicro_007922 [DBID]
ChemDiv1_025483 [DBID]
EU-0084764 [DBID]
MLS000071035 [DBID]
SMR000012460 [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: 508.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.8±3.0 kJ/mol
    Flash Point: 233.1±22.5 °C
    Index of Refraction: 1.589
    Molar Refractivity: 84.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.68
    ACD/LogD (pH 5.5): -2.25
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.64
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.14
    Polar Surface Area: 44 Å2
    Polarizability: 33.6±0.5 10-24cm3
    Surface Tension: 51.5±3.0 dyne/cm
    Molar Volume: 251.2±3.0 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) =  0.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.18E-009  (Modified Grain method)
    Subcooled liquid VP: 4.4E-007 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):  313.5
       log Kow used: 0.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  96954 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.035E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.32  (KowWin est)
  Log Kaw used:  -9.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.541
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8738
   Biowin2 (Non-Linear Model)     :   0.9217
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0951  (months      )
   Biowin4 (Primary Survey Model) :   3.4672  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2458
   Biowin6 (MITI Non-Linear Model):   0.0855
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9421
 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):  5.87E-005 Pa (4.4E-007 mm Hg)
  Log Koa (Koawin est  ): 9.541
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0511 
       Octanol/air (Koa) model:  0.000853 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.649 
       Mackay model           :  0.804 
       Octanol/air (Koa) model:  0.0639 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.8525 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.924 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.726 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2486
      Log Koc:  3.396 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.915E+007  hours   (2.881E+006 days)
    Half-Life from Model Lake : 7.543E+008  hours   (3.143E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000594        1.85         1000       
   Water     48              1.44e+003    1000       
   Soil      51.9            2.88e+003    1000       
   Sediment  0.0953          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

    Click to predict properties on the Chemicalize site


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