ChemSpider 2D Image | N-(4-Acetamidophenyl)tetradecanamide | C22H36N2O2

N-(4-Acetamidophenyl)tetradecanamide

  • Molecular FormulaC22H36N2O2
  • Average mass360.533 Da
  • Monoisotopic mass360.277679 Da
  • ChemSpider ID3778934

More details:






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

N-(4-Acetamidophenyl)tetradecanamid [German] [ACD/IUPAC Name]
N-(4-Acetamidophenyl)tetradecanamide [ACD/IUPAC Name]
N-(4-Acétamidophényl)tétradécanamide [French] [ACD/IUPAC Name]
Tetradecanamide, N-[4-(acetylamino)phenyl]- [ACD/Index Name]
666817-61-4 [RN]
AC1NE50C
AGN-PC-0LDQ1N
AKOS005284348
MCULE-8938802556
MolPort-002-826-913
More...

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

AN-652/41793129 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 568.7±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.3±3.0 kJ/mol
Flash Point: 168.4±25.5 °C
Index of Refraction: 1.537
Molar Refractivity: 110.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 5.92
ACD/LogD (pH 5.5): 6.42
ACD/BCF (pH 5.5): 44756.73
ACD/KOC (pH 5.5): 74241.70
ACD/LogD (pH 7.4): 6.42
ACD/BCF (pH 7.4): 44763.71
ACD/KOC (pH 7.4): 74253.27
Polar Surface Area: 58 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 353.7±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) =  6.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-012  (Modified Grain method)
    Subcooled liquid VP: 6.12E-010 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):  0.03305
       log Kow used: 6.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0036704 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.36E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.847E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.10  (KowWin est)
  Log Kaw used:  -7.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.962
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1046
   Biowin2 (Non-Linear Model)     :   0.9940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5923  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0075  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5195
   Biowin6 (MITI Non-Linear Model):   0.3923
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8464
 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):  8.16E-008 Pa (6.12E-010 mm Hg)
  Log Koa (Koawin est  ): 13.962
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.8 
       Octanol/air (Koa) model:  22.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.9729 E-12 cm3/molecule-sec
      Half-Life =     0.412 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.942 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.526E+004
      Log Koc:  4.931 

 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 = 2.497 (BCF = 313.8)
       log Kow used: 6.10 (estimated)

 Volatilization from Water:
    Henry LC:  3.36E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.309E+006  hours   (1.379E+005 days)
    Half-Life from Model Lake : 3.609E+007  hours   (1.504E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.54  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.77  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       0.104           9.88         1000       
   Water     3.44            900          1000       
   Soil      38.8            1.8e+003     1000       
   Sediment  57.7            8.1e+003     0          
     Persistence Time: 2.82e+003 hr




                    

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