ChemSpider 2D Image | N,N'-Bis(2,6-diethylphenyl)-2,5-pyridinedicarboxamide | C27H31N3O2

N,N'-Bis(2,6-diethylphenyl)-2,5-pyridinedicarboxamide

  • Molecular FormulaC27H31N3O2
  • Average mass429.554 Da
  • Monoisotopic mass429.241638 Da
  • ChemSpider ID865038

More details:

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

2,5-Pyridinedicarboxamide, N2,N5-bis(2,6-diethylphenyl)- [ACD/Index Name]
N,N'-Bis(2,6-diethylphenyl)-2,5-pyridindicarboxamid [German] [ACD/IUPAC Name]
N,N'-Bis(2,6-diethylphenyl)-2,5-pyridinedicarboxamide [ACD/IUPAC Name]
N,N'-Bis(2,6-diéthylphényl)-2,5-pyridinedicarboxamide [French] [ACD/IUPAC Name]
N2,N5-bis(2,6-diethylphenyl)-2,5-pyridinedicarboxamide
2-N,5-N-bis(2,6-diethylphenyl)pyridine-2,5-dicarboxamide
548479-00-1 [RN]
AC1LJINT
AGN-PC-0JZ6R7
AK-968/41925227
More...

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

ZINC00656054 [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: 492.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.9±3.0 kJ/mol
    Flash Point: 251.3±28.7 °C
    Index of Refraction: 1.627
    Molar Refractivity: 131.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 7.20
    ACD/LogD (pH 5.5): 5.01
    ACD/BCF (pH 5.5): 3811.34
    ACD/KOC (pH 5.5): 12731.96
    ACD/LogD (pH 7.4): 5.01
    ACD/BCF (pH 7.4): 3811.71
    ACD/KOC (pH 7.4): 12733.20
    Polar Surface Area: 71 Å2
    Polarizability: 52.2±0.5 10-24cm3
    Surface Tension: 49.7±3.0 dyne/cm
    Molar Volume: 371.7±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  668.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-015  (Modified Grain method)
    Subcooled liquid VP: 1.14E-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):  0.1702
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0015735 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.151E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -12.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.735
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0275
   Biowin2 (Non-Linear Model)     :   0.9508
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6279  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3460  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4932
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3229
 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):  1.52E-010 Pa (1.14E-012 mm Hg)
  Log Koa (Koawin est  ): 17.735
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E+004 
       Octanol/air (Koa) model:  1.33E+005 
   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 =  41.4068 E-12 cm3/molecule-sec
      Half-Life =     0.258 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.100 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    :  4.966E+005
      Log Koc:  5.696 

 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 = 2.970 (BCF = 934.2)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.579E+011  hours   (1.908E+010 days)
    Half-Life from Model Lake : 4.995E+012  hours   (2.081E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       0.00569         6.2          1000       
   Water     3.45            4.32e+003    1000       
   Soil      86.6            8.64e+003    1000       
   Sediment  9.96            3.89e+004    0          
     Persistence Time: 8.32e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement