ChemSpider 2D Image | N-Hexadecylisonicotinamide | C22H38N2O

N-Hexadecylisonicotinamide

  • Molecular FormulaC22H38N2O
  • Average mass346.550 Da
  • Monoisotopic mass346.298401 Da
  • ChemSpider ID2762985

More details:

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

4-Pyridinecarboxamide, N-hexadecyl- [ACD/Index Name]
N-Hexadecylisonicotinamid [German] [ACD/IUPAC Name]
N-Hexadecylisonicotinamide [ACD/IUPAC Name]
N-Hexadécylisonicotinamide [French] [ACD/IUPAC Name]
N-HEXADECYLPYRIDINE-4-CARBOXAMIDE

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

Density: 0.9±0.1 g/cm3
Boiling Point: 507.5±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.8±3.0 kJ/mol
Flash Point: 260.7±22.6 °C
Index of Refraction: 1.492
Molar Refractivity: 107.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 7.57
ACD/LogD (pH 5.5): 7.93
ACD/BCF (pH 5.5): 622707.19
ACD/KOC (pH 5.5): 487290.56
ACD/LogD (pH 7.4): 7.93
ACD/BCF (pH 7.4): 629371.81
ACD/KOC (pH 7.4): 492505.88
Polar Surface Area: 42 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 36.6±3.0 dyne/cm
Molar Volume: 370.6±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) =  7.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.79E-010  (Modified Grain method)
    Subcooled liquid VP: 6.4E-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):  0.003225
       log Kow used: 7.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.062465 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.46E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.101E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.38  (KowWin est)
  Log Kaw used:  -7.739  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.119
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7466
   Biowin2 (Non-Linear Model)     :   0.7280
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4633  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8035  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5488
   Biowin6 (MITI Non-Linear Model):   0.4723
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5201
 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):  8.53E-006 Pa (6.4E-008 mm Hg)
  Log Koa (Koawin est  ): 15.119
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.352 
       Octanol/air (Koa) model:  323 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.927 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.2332 E-12 cm3/molecule-sec
      Half-Life =     0.354 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.245 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.946 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.277E+005
      Log Koc:  5.862 

 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 = 2.787 (BCF = 611.9)
       log Kow used: 7.38 (estimated)

 Volatilization from Water:
    Henry LC:  4.46E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.444E+006  hours   (1.018E+005 days)
    Half-Life from Model Lake : 2.666E+007  hours   (1.111E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       0.022           8.49         1000       
   Water     1.73            900          1000       
   Soil      38.3            1.8e+003     1000       
   Sediment  60              8.1e+003     0          
     Persistence Time: 3.82e+003 hr

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