ChemSpider 2D Image | N-Hexadecyl-2-(4-methylphenoxy)propanamide | C26H45NO2

N-Hexadecyl-2-(4-methylphenoxy)propanamide

  • Molecular FormulaC26H45NO2
  • Average mass403.641 Da
  • Monoisotopic mass403.345032 Da
  • ChemSpider ID4110025

More details:

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

N-Hexadecyl-2-(4-methylphenoxy)propanamid [German] [ACD/IUPAC Name]
N-Hexadecyl-2-(4-methylphenoxy)propanamide [ACD/IUPAC Name]
N-Hexadécyl-2-(4-méthylphénoxy)propanamide [French] [ACD/IUPAC Name]
Propanamide, N-hexadecyl-2-(4-methylphenoxy)- [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 548.6±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.8±3.0 kJ/mol
Flash Point: 285.6±25.4 °C
Index of Refraction: 1.488
Molar Refractivity: 124.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 9.80
ACD/LogD (pH 5.5): 9.27
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2631195.75
ACD/LogD (pH 7.4): 9.27
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2631195.75
Polar Surface Area: 38 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 34.3±3.0 dyne/cm
Molar Volume: 433.1±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) =  9.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.74E-011  (Modified Grain method)
    Subcooled liquid VP: 8.6E-009 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):  2.928e-005
       log Kow used: 9.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.447e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.73E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.223E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.36  (KowWin est)
  Log Kaw used:  -5.500  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.860
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0605
   Biowin2 (Non-Linear Model)     :   0.9904
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4183  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7485  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5989
   Biowin6 (MITI Non-Linear Model):   0.5623
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5601
 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):  1.15E-006 Pa (8.6E-009 mm Hg)
  Log Koa (Koawin est  ): 14.860
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.62 
       Octanol/air (Koa) model:  178 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.7987 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.951 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.615E+006
      Log Koc:  6.558 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 9.36 (estimated)

 Volatilization from Water:
    Henry LC:  7.73E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.522E+004  hours   (634.1 days)
    Half-Life from Model Lake : 1.662E+005  hours   (6925 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0474          3.9          1000       
   Water     1.85            900          1000       
   Soil      30.1            1.8e+003     1000       
   Sediment  68              8.1e+003     0          
     Persistence Time: 3.23e+003 hr

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