ChemSpider 2D Image | N-(4-Tetradecylphenyl)acetamide | C22H37NO

N-(4-Tetradecylphenyl)acetamide

  • Molecular FormulaC22H37NO
  • Average mass331.535 Da
  • Monoisotopic mass331.287506 Da
  • ChemSpider ID2594969

More details:

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

14R DMV1 [WLN]
3342334 [Beilstein]
72755-62-5 [RN]
Acetamide, N-(4-tetradecylphenyl)- [ACD/Index Name]
N-(4-Tetradecylphenyl)acetamid [German] [ACD/IUPAC Name]
N-(4-Tetradecylphenyl)acetamide [ACD/IUPAC Name]
N-(4-Tétradécylphényl)acétamide [French] [ACD/IUPAC Name]
3348515 [PubChem CID]
AC1MOS4Z
AGN-PC-0KSV37
More...

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

AE-018/31858023 [DBID]
ZINC08384726 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 479.4±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.4±3.0 kJ/mol
    Flash Point: 297.7±7.8 °C
    Index of Refraction: 1.510
    Molar Refractivity: 105.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 14
    #Rule of 5 Violations: 1
    ACD/LogP: 8.45
    ACD/LogD (pH 5.5): 8.61
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 1154354.75
    ACD/LogD (pH 7.4): 8.61
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 1154385.25
    Polar Surface Area: 29 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 35.9±3.0 dyne/cm
    Molar Volume: 353.4±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) =  8.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.09E-009  (Modified Grain method)
    Subcooled liquid VP: 1.71E-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):  0.001107
       log Kow used: 8.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00056869 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.218E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.03  (KowWin est)
  Log Kaw used:  -4.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.985
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9630
   Biowin2 (Non-Linear Model)     :   0.9681
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6358  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7754  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4234
   Biowin6 (MITI Non-Linear Model):   0.3518
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4003
 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):  2.28E-005 Pa (1.71E-007 mm Hg)
  Log Koa (Koawin est  ): 12.985
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.132 
       Octanol/air (Koa) model:  2.37 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.826 
       Mackay model           :  0.913 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.2377 E-12 cm3/molecule-sec
      Half-Life =     0.322 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.862 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.87 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.848E+005
      Log Koc:  5.267 

 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 = 1.897 (BCF = 78.91)
       log Kow used: 8.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3936  hours   (164 days)
    Half-Life from Model Lake : 4.309E+004  hours   (1795 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0793          7.72         1000       
   Water     1.84            900          1000       
   Soil      31.3            1.8e+003     1000       
   Sediment  66.8            8.1e+003     0          
     Persistence Time: 3.31e+003 hr

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