ChemSpider 2D Image | N,N'-Dicyclohexyl-2,5-pyridinedicarboxamide | C19H27N3O2

N,N'-Dicyclohexyl-2,5-pyridinedicarboxamide

  • Molecular FormulaC19H27N3O2
  • Average mass329.437 Da
  • Monoisotopic mass329.210327 Da
  • ChemSpider ID4366641

More details:

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

2,5-Pyridinedicarboxamide, N2,N5-dicyclohexyl- [ACD/Index Name]
N,N'-Dicyclohexyl-2,5-pyridindicarboxamid [German] [ACD/IUPAC Name]
N,N'-Dicyclohexyl-2,5-pyridinedicarboxamide [ACD/IUPAC Name]
N,N'-Dicyclohexyl-2,5-pyridinedicarboxamide [French] [ACD/IUPAC Name]
N2,N5-dicyclohexylpyridine-2,5-dicarboxamide
298230-97-4 [RN]
2-N,5-N-dicyclohexylpyridine-2,5-dicarboxamide
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL390744/
MFCD00687571
N,N'-dicyclohexylpyridine-2,5-dicarboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00196543 [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: 592.7±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.4±3.0 kJ/mol
    Flash Point: 312.2±25.9 °C
    Index of Refraction: 1.566
    Molar Refractivity: 92.8±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.60
    ACD/LogD (pH 5.5): 3.01
    ACD/BCF (pH 5.5): 113.22
    ACD/KOC (pH 5.5): 1027.57
    ACD/LogD (pH 7.4): 3.01
    ACD/BCF (pH 7.4): 113.23
    ACD/KOC (pH 7.4): 1027.64
    Polar Surface Area: 71 Å2
    Polarizability: 36.8±0.5 10-24cm3
    Surface Tension: 51.5±5.0 dyne/cm
    Molar Volume: 284.5±5.0 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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.59E-012  (Modified Grain method)
    Subcooled liquid VP: 9.51E-010 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):  1.415
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8352.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.01E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.406E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -11.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.320
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8564
   Biowin2 (Non-Linear Model)     :   0.8885
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1485  (months      )
   Biowin4 (Primary Survey Model) :   3.7645  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1986
   Biowin6 (MITI Non-Linear Model):   0.0389
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0661
 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):  1.27E-007 Pa (9.51E-010 mm Hg)
  Log Koa (Koawin est  ): 16.320
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.7 
       Octanol/air (Koa) model:  5.13E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.3399 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.601 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  647.6
      Log Koc:  2.811 

 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 = 2.694 (BCF = 494.8)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.531E+010  hours   (1.471E+009 days)
    Half-Life from Model Lake : 3.852E+011  hours   (1.605E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       0.0002          5.2          1000       
   Water     7.87            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  6.3             1.3e+004     0          
     Persistence Time: 3.05e+003 hr

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