ChemSpider 2D Image | Emicerfont | C22H24N6O2


  • Molecular FormulaC22H24N6O2
  • Average mass404.465 Da
  • Monoisotopic mass404.196075 Da
  • ChemSpider ID9398476

More details:

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

1-{1-[1-(4-Methoxy-2-methylphenyl)-6-methyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]-1H-pyrazol-3-yl}-2-imidazolidinon [German] [ACD/IUPAC Name]
1-{1-[1-(4-Methoxy-2-methylphenyl)-6-methyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]-1H-pyrazol-3-yl}-2-imidazolidinone [ACD/IUPAC Name]
1-{1-[1-(4-Méthoxy-2-méthylphényl)-6-méthyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]-1H-pyrazol-3-yl}-2-imidazolidinone [French] [ACD/IUPAC Name]
2-Imidazolidinone, 1-[1-[2,3-dihydro-1-(4-methoxy-2-methylphenyl)-6-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl]-1H-pyrazol-3-yl]- [ACD/Index Name]
786701-13-1 [RN]
emicerfont [Spanish] [INN]
emicerfont [French] [INN]
emicerfontum [Latin] [INN]

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

9196 [DBID]
GW876008X [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.710
    Molar Refractivity: 113.9±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.43
    ACD/LogD (pH 5.5): 2.03
    ACD/BCF (pH 5.5): 18.00
    ACD/KOC (pH 5.5): 237.22
    ACD/LogD (pH 7.4): 2.25
    ACD/BCF (pH 7.4): 30.19
    ACD/KOC (pH 7.4): 397.92
    Polar Surface Area: 76 Å2
    Polarizability: 45.2±0.5 10-24cm3
    Surface Tension: 54.9±7.0 dyne/cm
    Molar Volume: 291.6±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) =  4.35
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  596.70  (Adapted Stein & Brown method)
        Melting Pt (deg C):  257.77  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.58E-013  (Modified Grain method)
        Subcooled liquid VP: 9E-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):  0.5577
           log Kow used: 4.35 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  82.791 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.82E-021  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.462E-013 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.35  (KowWin est)
      Log Kaw used:  -19.128  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  23.478
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4911
       Biowin2 (Non-Linear Model)     :   0.0681
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.5537  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.8290  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2781
       Biowin6 (MITI Non-Linear Model):   0.0008
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.2972
     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):  1.2E-008 Pa (9E-011 mm Hg)
      Log Koa (Koawin est  ): 23.478
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  250 
           Octanol/air (Koa) model:  7.38E+010 
       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 = 215.7036 E-12 cm3/molecule-sec
          Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.595 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       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    :  4.762E+004
          Log Koc:  4.678 
     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 = 2.647 (BCF = 443.4)
           log Kow used: 4.35 (estimated)
     Volatilization from Water:
        Henry LC:  1.82E-021 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  6.47E+017  hours   (2.696E+016 days)
        Half-Life from Model Lake : 7.058E+018  hours   (2.941E+017 days)
     Removal In Wastewater Treatment:
        Total removal:              47.97  percent
        Total biodegradation:        0.46  percent
        Total sludge adsorption:    47.51  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       5.13e-011       1.19         1000       
       Water     3.72            4.32e+003    1000       
       Soil      92.4            8.64e+003    1000       
       Sediment  3.92            3.89e+004    0          
         Persistence Time: 8.42e+003 hr

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