ChemSpider 2D Image | MFCD03416409 | C21H35NO

MFCD03416409

  • Molecular FormulaC21H35NO
  • Average mass317.509 Da
  • Monoisotopic mass317.271851 Da
  • ChemSpider ID2847312

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

MFCD03416409
N-(4-Methylphenyl)tetradecanamid [German] [ACD/IUPAC Name]
N-(4-Methylphenyl)tetradecanamide [ACD/IUPAC Name]
N-(4-Méthylphényl)tétradécanamide [French] [ACD/IUPAC Name]
Tetradecanamide, N-(4-methylphenyl)- [ACD/Index Name]
52097-68-4 [RN]
AC1μ33L
AGN-PC-0KXCE4
AKOS005284093
MCULE-3735785705
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-652/41610257 [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: 464.5±14.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.6±3.0 kJ/mol
    Flash Point: 288.2±5.1 °C
    Index of Refraction: 1.511
    Molar Refractivity: 100.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 1
    ACD/LogP: 7.92
    ACD/LogD (pH 5.5): 8.16
    ACD/BCF (pH 5.5): 940637.00
    ACD/KOC (pH 5.5): 656659.00
    ACD/LogD (pH 7.4): 8.16
    ACD/BCF (pH 7.4): 940671.06
    ACD/KOC (pH 7.4): 656682.81
    Polar Surface Area: 29 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 36.2±3.0 dyne/cm
    Molar Volume: 336.9±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) =  7.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.38E-009  (Modified Grain method)
    Subcooled liquid VP: 3.33E-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):  0.003523
       log Kow used: 7.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0018755 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.752E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.54  (KowWin est)
  Log Kaw used:  -5.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.619
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9696
   Biowin2 (Non-Linear Model)     :   0.9737
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6668  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7956  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5619
   Biowin6 (MITI Non-Linear Model):   0.5514
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5707
 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):  4.44E-005 Pa (3.33E-007 mm Hg)
  Log Koa (Koawin est  ): 12.619
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0676 
       Octanol/air (Koa) model:  1.02 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.709 
       Mackay model           :  0.844 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.7324 E-12 cm3/molecule-sec
      Half-Life =     0.308 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.695 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.777 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.002E+005
      Log Koc:  5.001 

 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 = 2.570 (BCF = 371.5)
       log Kow used: 7.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5116  hours   (213.2 days)
    Half-Life from Model Lake : 5.596E+004  hours   (2332 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.0784          7.39         1000       
   Water     1.89            900          1000       
   Soil      31.2            1.8e+003     1000       
   Sediment  66.8            8.1e+003     0          
     Persistence Time: 3.27e+003 hr

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