ChemSpider 2D Image | 3-(1,3-Dioxo-1,3-dihydro-2H-pyrrolo[3,4-c]pyridin-2-yl)-N-mesitylpropanamide | C19H19N3O3

3-(1,3-Dioxo-1,3-dihydro-2H-pyrrolo[3,4-c]pyridin-2-yl)-N-mesitylpropanamide

  • Molecular FormulaC19H19N3O3
  • Average mass337.372 Da
  • Monoisotopic mass337.142639 Da
  • ChemSpider ID12922642

More details:

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

1,3-Dihydro-1,3-dioxo-N-(2,4,6-trimethylphenyl)-2H-pyrrolo[3,4-c]pyridine-2-propanamide
2H-Pyrrolo[3,4-c]pyridine-2-propanamide, 1,3-dihydro-1,3-dioxo-N-(2,4,6-trimethylphenyl)- [ACD/Index Name]
3-(1,3-dioxo-1,3-dihydro-2H-pyrrolo[3,4-c]pyridin-2-yl)-N-(2,4,6-trimethylphenyl)propanamide
3-(1,3-Dioxo-1,3-dihydro-2H-pyrrolo[3,4-c]pyridin-2-yl)-N-mesitylpropanamid [German] [ACD/IUPAC Name]
3-(1,3-Dioxo-1,3-dihydro-2H-pyrrolo[3,4-c]pyridin-2-yl)-N-mesitylpropanamide [ACD/IUPAC Name]
3-(1,3-Dioxo-1,3-dihydro-2H-pyrrolo[3,4-c]pyridin-2-yl)-N-mésitylpropanamide [French] [ACD/IUPAC Name]
3-{1,3-dioxo-1H,2H,3H-pyrrolo[3,4-c]pyridin-2-yl}-N-(2,4,6-trimethylphenyl)propanamide
3-{1,3-dioxopyrrolo[3,4-c]pyridin-2-yl}-N-(2,4,6-trimethylphenyl)propanamide
925200-29-9 [RN]
3-(1,3-Dioxo-1,3-dihydro-pyrrolo[3,4-c]pyridin-2-yl)-N-(2,4,6-trimethyl-phenyl)-propionamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD09431199 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 539.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.7±3.0 kJ/mol
    Flash Point: 280.2±30.1 °C
    Index of Refraction: 1.638
    Molar Refractivity: 93.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.62
    ACD/LogD (pH 5.5): 2.01
    ACD/BCF (pH 5.5): 19.87
    ACD/KOC (pH 5.5): 295.68
    ACD/LogD (pH 7.4): 2.01
    ACD/BCF (pH 7.4): 19.89
    ACD/KOC (pH 7.4): 295.90
    Polar Surface Area: 79 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 61.4±3.0 dyne/cm
    Molar Volume: 259.7±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) =  1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.4E-014  (Modified Grain method)
    Subcooled liquid VP: 2.87E-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):  319.4
       log Kow used: 1.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  142.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.39E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.895E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (KowWin est)
  Log Kaw used:  -15.746  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.346
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8065
   Biowin2 (Non-Linear Model)     :   0.7315
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9607  (months      )
   Biowin4 (Primary Survey Model) :   3.3421  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0659
   Biowin6 (MITI Non-Linear Model):   0.0120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6312
 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):  3.83E-009 Pa (2.87E-011 mm Hg)
  Log Koa (Koawin est  ): 17.346
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  784 
       Octanol/air (Koa) model:  5.45E+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 =  49.4941 E-12 cm3/molecule-sec
      Half-Life =     0.216 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.593 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    :  672.6
      Log Koc:  2.828 

 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 = 0.530 (BCF = 3.385)
       log Kow used: 1.60 (estimated)

 Volatilization from Water:
    Henry LC:  4.39E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.45E+014  hours   (1.021E+013 days)
    Half-Life from Model Lake : 2.672E+015  hours   (1.113E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       2.2e-006        5.19         1000       
   Water     32.4            1.44e+003    1000       
   Soil      67.5            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.56e+003 hr

    Click to predict properties on the Chemicalize site


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