ChemSpider 2D Image | N-[2-(4-Methylphenoxy)ethyl]-2-(1-naphthyl)acetamide | C21H21NO2

N-[2-(4-Methylphenoxy)ethyl]-2-(1-naphthyl)acetamide

  • Molecular FormulaC21H21NO2
  • Average mass319.397 Da
  • Monoisotopic mass319.157227 Da
  • ChemSpider ID2930495

More details:

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

1-Naphthaleneacetamide, N-[2-(4-methylphenoxy)ethyl]- [ACD/Index Name]
N-[2-(4-Methylphenoxy)ethyl]-2-(1-naphthyl)acetamid [German] [ACD/IUPAC Name]
N-[2-(4-Methylphenoxy)ethyl]-2-(1-naphthyl)acetamide [ACD/IUPAC Name]
N-[2-(4-Méthylphénoxy)éthyl]-2-(1-naphtyl)acétamide [French] [ACD/IUPAC Name]
294652-47-4 [RN]
AC1MWFGL
AGN-PC-0KYSW1
AKOS001749998
MFCD00384455
MolPort-001-012-948
More...

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

A2676/0114024 [DBID]
AG-205/06738046 [DBID]
BIM-0001374.P001 [DBID]
CBMicro_001404 [DBID]
ZINC03131947 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 573.5±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.9±3.0 kJ/mol
    Flash Point: 300.6±28.2 °C
    Index of Refraction: 1.614
    Molar Refractivity: 97.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.15
    ACD/LogD (pH 5.5): 4.00
    ACD/BCF (pH 5.5): 645.75
    ACD/KOC (pH 5.5): 3573.12
    ACD/LogD (pH 7.4): 4.00
    ACD/BCF (pH 7.4): 645.75
    ACD/KOC (pH 7.4): 3573.12
    Polar Surface Area: 38 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 46.2±3.0 dyne/cm
    Molar Volume: 280.0±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-010  (Modified Grain method)
    Subcooled liquid VP: 1.74E-008 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):  1.445
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32962 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.624E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -10.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.769
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0469
   Biowin2 (Non-Linear Model)     :   0.9897
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2313  (months      )
   Biowin4 (Primary Survey Model) :   3.5324  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2588
   Biowin6 (MITI Non-Linear Model):   0.1068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0451
 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):  2.32E-006 Pa (1.74E-008 mm Hg)
  Log Koa (Koawin est  ): 14.769
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29 
       Octanol/air (Koa) model:  144 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.7808 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.202 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.892E+005
      Log Koc:  5.277 

 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 = 2.740 (BCF = 549.4)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.507E+008  hours   (3.545E+007 days)
    Half-Life from Model Lake : 9.281E+009  hours   (3.867E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       0.000398        2.4          1000       
   Water     7.77            1.44e+003    1000       
   Soil      85.1            2.88e+003    1000       
   Sediment  7.15            1.3e+004     0          
     Persistence Time: 3.07e+003 hr

    Click to predict properties on the Chemicalize site


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