ChemSpider 2D Image | N-(4-Methyl-2-pyridinyl)hexadecanamide | C22H38N2O

N-(4-Methyl-2-pyridinyl)hexadecanamide

  • Molecular FormulaC22H38N2O
  • Average mass346.550 Da
  • Monoisotopic mass346.298401 Da
  • ChemSpider ID3348536

More details:

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

Hexadecanamide, N-(4-methyl-2-pyridinyl)- [ACD/Index Name]
N-(4-Methyl-2-pyridinyl)hexadecanamid [German] [ACD/IUPAC Name]
N-(4-Methyl-2-pyridinyl)hexadecanamide [ACD/IUPAC Name]
N-(4-Méthyl-2-pyridinyl)hexadécanamide [French] [ACD/IUPAC Name]
723742-82-3 [RN]
AC1N4WWD
AGN-PC-0L5YI7
MCULE-8737839828
MolPort-002-840-526
N-(4-methylpyridin-2-yl)hexadecanamide

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

AO-548/40889216 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.0±0.1 g/cm3
    Boiling Point: 503.7±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.3±3.0 kJ/mol
    Flash Point: 258.4±24.6 °C
    Index of Refraction: 1.508
    Molar Refractivity: 108.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 15
    #Rule of 5 Violations: 1
    ACD/LogP: 8.36
    ACD/LogD (pH 5.5): 8.49
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 969352.38
    ACD/LogD (pH 7.4): 8.51
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 1018287.00
    Polar Surface Area: 42 Å2
    Polarizability: 42.9±0.5 10-24cm3
    Surface Tension: 37.7±3.0 dyne/cm
    Molar Volume: 363.1±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) =  7.89

 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):  0.001177
       log Kow used: 7.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.031513 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.71E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.018E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.89  (KowWin est)
  Log Kaw used:  -7.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.605
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8012
   Biowin2 (Non-Linear Model)     :   0.8266
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3884  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7350  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5326
   Biowin6 (MITI Non-Linear Model):   0.4126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2178
 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  ): 15.605
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.352 
       Octanol/air (Koa) model:  989 
   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 =  28.4886 E-12 cm3/molecule-sec
      Half-Life =     0.375 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.505 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    :  3.408E+005
      Log Koc:  5.533 

 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 = 2.084 (BCF = 121.4)
       log Kow used: 7.89 (estimated)

 Volatilization from Water:
    Henry LC:  4.71E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.314E+006  hours   (9.642E+004 days)
    Half-Life from Model Lake : 2.524E+007  hours   (1.052E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.0229          9.01         1000       
   Water     1.67            900          1000       
   Soil      38              1.8e+003     1000       
   Sediment  60.3            8.1e+003     0          
     Persistence Time: 3.85e+003 hr

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