ChemSpider 2D Image | N-Methylnonadecanamide | C20H41NO

N-Methylnonadecanamide

  • Molecular FormulaC20H41NO
  • Average mass311.546 Da
  • Monoisotopic mass311.318817 Da
  • ChemSpider ID2006939

More details:

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

6212-93-7 [RN]
N-Methylnonadecanamid [German] [ACD/IUPAC Name]
N-Methylnonadecanamide [ACD/IUPAC Name]
N-Méthylnonadécanamide [French] [ACD/IUPAC Name]
Nonadecanamide, N-methyl- [ACD/Index Name]
Nonadecanoic acid N-methylamide
NONADECANOICACIDN-METHYLAMIDE

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

Density: 0.9±0.1 g/cm3
Boiling Point: 371.7±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.9±3.0 kJ/mol
Flash Point: 234.1±4.0 °C
Index of Refraction: 1.452
Molar Refractivity: 98.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 7.98
ACD/LogD (pH 5.5): 8.06
ACD/BCF (pH 5.5): 785087.31
ACD/KOC (pH 5.5): 576968.06
ACD/LogD (pH 7.4): 8.06
ACD/BCF (pH 7.4): 785088.19
ACD/KOC (pH 7.4): 576968.69
Polar Surface Area: 29 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 31.1±3.0 dyne/cm
Molar Volume: 364.6±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) =  7.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.89E-008  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  0.003063
       log Kow used: 7.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0073109 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.03E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.883E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.65  (KowWin est)
  Log Kaw used:  -3.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.557
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9178
   Biowin2 (Non-Linear Model)     :   0.9577
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7548  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8727  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7528
   Biowin6 (MITI Non-Linear Model):   0.8529
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2332
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000197 Pa (1.48E-006 mm Hg)
  Log Koa (Koawin est  ): 11.557
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0152 
       Octanol/air (Koa) model:  0.0885 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.354 
       Mackay model           :  0.549 
       Octanol/air (Koa) model:  0.876 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.4984 E-12 cm3/molecule-sec
      Half-Life =     0.329 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.949 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.452 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.722E+005
      Log Koc:  5.435 

 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 = 2.416 (BCF = 260.7)
       log Kow used: 7.65 (estimated)

 Volatilization from Water:
    Henry LC:  3.03E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      342.9  hours   (14.29 days)
    Half-Life from Model Lake :       3888  hours   (162 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.235           7.9          1000       
   Water     3.75            360          1000       
   Soil      29.9            720          1000       
   Sediment  66.1            3.24e+003    0          
     Persistence Time: 1.28e+003 hr

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