ChemSpider 2D Image | N,N,N'N'-Tetraethyldipiolinamide | C15H23N3O2

N,N,N'N'-Tetraethyldipiolinamide

  • Molecular FormulaC15H23N3O2
  • Average mass277.362 Da
  • Monoisotopic mass277.179016 Da
  • ChemSpider ID91443

More details:

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

2,6-Pyridinedicarboxamide, N2,N2,N6,N6-tetraethyl- [ACD/Index Name]
36763-33-4 [RN]
N,N,N',N'-Tetraethyl-2,6-pyridindicarboxamid [German] [ACD/IUPAC Name]
N,N,N',N'-Tetraethyl-2,6-pyridinedicarboxamide [ACD/IUPAC Name]
N,N,N',N'-Tétraéthyl-2,6-pyridinedicarboxamide [French] [ACD/IUPAC Name]
N,N,N',N'-Tetraethylpyridine-2,6-dicarboxamide
N,N,N'N'-Tetraethyldipiolinamide
N2,N2,N6,N6-Tetraethyl-2,6-pyridinedicarboxamide
2,6-Pyridinedicarboxamide, N,N,N',N'-tetraethyl-
2-N,2-N,6-N,6-N-tetraethylpyridine-2,6-dicarboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0236422 [DBID]
NSC 382137 [DBID]
NSC382137 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 474.9±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.8±3.0 kJ/mol
Flash Point: 241.0±24.6 °C
Index of Refraction: 1.526
Molar Refractivity: 79.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.78
ACD/LogD (pH 5.5): 0.45
ACD/BCF (pH 5.5): 1.30
ACD/KOC (pH 5.5): 41.99
ACD/LogD (pH 7.4): 0.45
ACD/BCF (pH 7.4): 1.30
ACD/KOC (pH 7.4): 42.00
Polar Surface Area: 54 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 259.3±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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.88E-008  (Modified Grain method)
    Subcooled liquid VP: 2.79E-006 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):  826.7
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27324 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.920E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -11.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.785
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8812
   Biowin2 (Non-Linear Model)     :   0.9435
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2636  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8397  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3307
   Biowin6 (MITI Non-Linear Model):   0.1178
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1592
 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):  0.000372 Pa (2.79E-006 mm Hg)
  Log Koa (Koawin est  ): 12.785
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00806 
       Octanol/air (Koa) model:  1.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.226 
       Mackay model           :  0.392 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.2942 E-12 cm3/molecule-sec
      Half-Life =     0.231 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.773 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.309 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  663.4
      Log Koc:  2.822 

 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 = 0.474 (BCF = 2.981)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.17E+009  hours   (2.987E+008 days)
    Half-Life from Model Lake : 7.822E+010  hours   (3.259E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       2.12e-006       5.54         1000       
   Water     32.3            900          1000       
   Soil      67.6            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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