ChemSpider 2D Image | MFCD02166654 | C19H23NO2

MFCD02166654

  • Molecular FormulaC19H23NO2
  • Average mass297.391 Da
  • Monoisotopic mass297.172882 Da
  • ChemSpider ID628611

More details:

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

2-(2,4-Dimethylphenoxy)-N-(2-ethyl-6-methylphenyl)acetamid [German] [ACD/IUPAC Name]
2-(2,4-Dimethylphenoxy)-N-(2-ethyl-6-methylphenyl)acetamide [ACD/IUPAC Name]
2-(2,4-Diméthylphénoxy)-N-(2-éthyl-6-méthylphényl)acétamide [French] [ACD/IUPAC Name]
303033-54-7 [RN]
Acetamide, 2-(2,4-dimethylphenoxy)-N-(2-ethyl-6-methylphenyl)- [ACD/Index Name]
MFCD02166654
2-(2,4-dimethylphenoxy)-N-(6-ethyl-2-methylphenyl)acetamide
AC1LEYQJ
AGN-PC-0JVF9P
AKOS002263839
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/14183164 [DBID]
BIM-0030712.P001 [DBID]
CBMicro_030712 [DBID]
ZINC00121447 [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: 470.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.3±3.0 kJ/mol
    Flash Point: 238.1±28.7 °C
    Index of Refraction: 1.581
    Molar Refractivity: 90.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.10
    ACD/LogD (pH 5.5): 4.37
    ACD/BCF (pH 5.5): 1224.76
    ACD/KOC (pH 5.5): 5649.47
    ACD/LogD (pH 7.4): 4.37
    ACD/BCF (pH 7.4): 1224.93
    ACD/KOC (pH 7.4): 5650.25
    Polar Surface Area: 38 Å2
    Polarizability: 36.0±0.5 10-24cm3
    Surface Tension: 41.7±3.0 dyne/cm
    Molar Volume: 272.6±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.61E-009  (Modified Grain method)
    Subcooled liquid VP: 2.75E-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):  2.289
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21816 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.72E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.881E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -7.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.198
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1667
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1302  (months      )
   Biowin4 (Primary Survey Model) :   3.4271  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3171
   Biowin6 (MITI Non-Linear Model):   0.1319
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4170
 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):  3.67E-005 Pa (2.75E-007 mm Hg)
  Log Koa (Koawin est  ): 12.198
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0818 
       Octanol/air (Koa) model:  0.387 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.747 
       Mackay model           :  0.867 
       Octanol/air (Koa) model:  0.969 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.6409 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.266 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.807 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9528
      Log Koc:  3.979 

 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 = 2.676 (BCF = 474.6)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.72E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.714E+006  hours   (1.131E+005 days)
    Half-Life from Model Lake : 2.961E+007  hours   (1.234E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       0.00788         4.53         1000       
   Water     8.22            1.44e+003    1000       
   Soil      85.6            2.88e+003    1000       
   Sediment  6.13            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

    Click to predict properties on the Chemicalize site


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