ChemSpider 2D Image | N-(4-Methyl-2-pyridinyl)dodecanamide | C18H30N2O

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

  • Molecular FormulaC18H30N2O
  • Average mass290.444 Da
  • Monoisotopic mass290.235809 Da
  • ChemSpider ID3613569

More details:

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

Dodecanamide, N-(4-methyl-2-pyridinyl)- [ACD/Index Name]
N-(4-Methyl-2-pyridinyl)dodecanamid [German] [ACD/IUPAC Name]
N-(4-Methyl-2-pyridinyl)dodecanamide [ACD/IUPAC Name]
N-(4-Méthyl-2-pyridinyl)dodécanamide [French] [ACD/IUPAC Name]
N-(4-methylpyridin-2-yl)dodecanamide
21671-75-0 [RN]
AC1N9MBD
AGN-PC-0LAOYX
AKOS003852796
MCULE-3847682803
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-548/12119734 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 455.8±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.6±3.0 kJ/mol
    Flash Point: 229.5±23.2 °C
    Index of Refraction: 1.516
    Molar Refractivity: 89.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 6.23
    ACD/LogD (pH 5.5): 6.32
    ACD/BCF (pH 5.5): 37081.12
    ACD/KOC (pH 5.5): 63975.55
    ACD/LogD (pH 7.4): 6.34
    ACD/BCF (pH 7.4): 38956.38
    ACD/KOC (pH 7.4): 67210.91
    Polar Surface Area: 42 Å2
    Polarizability: 35.6±0.5 10-24cm3
    Surface Tension: 38.6±3.0 dyne/cm
    Molar Volume: 297.1±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) =  5.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-008  (Modified Grain method)
    Subcooled liquid VP: 9.2E-007 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):  0.1203
       log Kow used: 5.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7142 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.608E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.93  (KowWin est)
  Log Kaw used:  -8.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.137
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8279
   Biowin2 (Non-Linear Model)     :   0.9136
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5124  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8159  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5019
   Biowin6 (MITI Non-Linear Model):   0.3890
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1138
 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):  0.000123 Pa (9.2E-007 mm Hg)
  Log Koa (Koawin est  ): 14.137
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0245 
       Octanol/air (Koa) model:  33.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.469 
       Mackay model           :  0.662 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.8364 E-12 cm3/molecule-sec
      Half-Life =     0.468 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.621 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.565 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.945E+004
      Log Koc:  4.469 

 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 = 2.866 (BCF = 735.1)
       log Kow used: 5.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.565E+006  hours   (2.735E+005 days)
    Half-Life from Model Lake : 7.161E+007  hours   (2.984E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              91.83  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.06  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       0.00136         11.2         1000       
   Water     3.51            900          1000       
   Soil      49.8            1.8e+003     1000       
   Sediment  46.7            8.1e+003     0          
     Persistence Time: 3.29e+003 hr

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