ChemSpider 2D Image | N,N,N',N'-Tetraisobutyl-2,6-pyridinedicarboxamide | C23H39N3O2

N,N,N',N'-Tetraisobutyl-2,6-pyridinedicarboxamide

  • Molecular FormulaC23H39N3O2
  • Average mass389.575 Da
  • Monoisotopic mass389.304230 Da
  • ChemSpider ID3367550

More details:

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

2,6-Pyridinedicarboxamide, N2,N2,N6,N6-tetrakis(2-methylpropyl)- [ACD/Index Name]
N,N,N',N'-Tetraisobutyl-2,6-pyridindicarboxamid [German] [ACD/IUPAC Name]
N,N,N',N'-Tetraisobutyl-2,6-pyridinedicarboxamide [ACD/IUPAC Name]
N,N,N',N'-Tétraisobutyl-2,6-pyridinedicarboxamide [French] [ACD/IUPAC Name]
N,N,N',N'-Tetraisobutylpyridine-2,6-dicarboxamide
{6-[N,N-bis(2-methylpropyl)carbamoyl](2-pyridyl)}-N,N-bis(2-methylpropyl)carboxamide
2-N,2-N,6-N,6-N-TETRAKIS(2-METHYLPROPYL)PYRIDINE-2,6-DICARBOXAMIDE
MFCD02054872
N,N,N',N'-tetrakis(2-methylpropyl)pyridine-2,6-dicarboxamide
Pyridine-2,6-dicarboxylic acid bis-diisobutylamide

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

Density: 1.0±0.1 g/cm3
Boiling Point: 541.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.9±3.0 kJ/mol
Flash Point: 281.1±25.9 °C
Index of Refraction: 1.505
Molar Refractivity: 116.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 391.20
ACD/KOC (pH 5.5): 2495.71
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 391.35
ACD/KOC (pH 7.4): 2496.65
Polar Surface Area: 54 Å2
Polarizability: 46.2±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 392.8±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) =  5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.46E-010  (Modified Grain method)
    Subcooled liquid VP: 6.84E-008 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):  0.1393
       log Kow used: 5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.308 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.113E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.16  (KowWin est)
  Log Kaw used:  -10.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.431
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8278
   Biowin2 (Non-Linear Model)     :   0.7723
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0156  (months      )
   Biowin4 (Primary Survey Model) :   3.6778  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2042
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1409
 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):  9.12E-006 Pa (6.84E-008 mm Hg)
  Log Koa (Koawin est  ): 15.431
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.329 
       Octanol/air (Koa) model:  662 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.922 
       Mackay model           :  0.963 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.0312 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.138 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.385E+004
      Log Koc:  4.642 

 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 = 3.273 (BCF = 1876)
       log Kow used: 5.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.822E+008  hours   (3.676E+007 days)
    Half-Life from Model Lake : 9.624E+009  hours   (4.01E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              82.17  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.46  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       8.91e-005       4.28         1000       
   Water     5.51            1.44e+003    1000       
   Soil      70.8            2.88e+003    1000       
   Sediment  23.7            1.3e+004     0          
     Persistence Time: 3.71e+003 hr

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