ChemSpider 2D Image | N-[2,3-Di(2-pyridinyl)-6-quinoxalinyl]-1-pyrrolidinecarboxamide | C23H20N6O

N-[2,3-Di(2-pyridinyl)-6-quinoxalinyl]-1-pyrrolidinecarboxamide

  • Molecular FormulaC23H20N6O
  • Average mass396.444 Da
  • Monoisotopic mass396.169861 Da
  • ChemSpider ID915369

More details:

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

1-Pyrrolidinecarboxamide, N-(2,3-di-2-pyridinyl-6-quinoxalinyl)- [ACD/Index Name]
N-[2,3-Di(2-pyridinyl)-6-chinoxalinyl]-1-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
N-[2,3-Di(2-pyridinyl)-6-quinoxalinyl]-1-pyrrolidinecarboxamide [ACD/IUPAC Name]
N-[2,3-Di(2-pyridinyl)-6-quinoxalinyl]-1-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
N-(2,3-di-2-pyridinyl-6-quinoxalinyl)-1-pyrrolidinecarboxamide
Pyrrolidine-1-carboxylic acid (2,3-di-pyridin-2-yl-quinoxalin-6-yl)-amide

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

BAS 04303249 [DBID]
ZINC00780567 [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: 632.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.5±3.0 kJ/mol
Flash Point: 336.1±31.5 °C
Index of Refraction: 1.706
Molar Refractivity: 115.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.64
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 50.01
ACD/KOC (pH 5.5): 572.51
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 49.96
ACD/KOC (pH 7.4): 571.90
Polar Surface Area: 84 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 73.1±3.0 dyne/cm
Molar Volume: 296.0±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-014  (Modified Grain method)
    Subcooled liquid VP: 8.8E-012 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):  22.36
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.4098 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.03E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.523E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -19.783  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.313
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2497
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8947  (months      )
   Biowin4 (Primary Survey Model) :   3.2383  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3650
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5884
 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):  1.17E-009 Pa (8.8E-012 mm Hg)
  Log Koa (Koawin est  ): 22.313
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.56E+003 
       Octanol/air (Koa) model:  5.05E+009 
   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 =  24.9836 E-12 cm3/molecule-sec
      Half-Life =     0.428 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.137 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    :  2.21E+006
      Log Koc:  6.344 

 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 = 1.246 (BCF = 17.63)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  4.03E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.893E+018  hours   (1.205E+017 days)
    Half-Life from Model Lake : 3.156E+019  hours   (1.315E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       4.54e-010       10.3         1000       
   Water     14.3            1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  0.13            1.3e+004     0          
     Persistence Time: 2.39e+003 hr

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