ChemSpider 2D Image | 2-(3,4-Dimethylphenoxy)-N-(2-ethoxyphenyl)acetamide | C18H21NO3

2-(3,4-Dimethylphenoxy)-N-(2-ethoxyphenyl)acetamide

  • Molecular FormulaC18H21NO3
  • Average mass299.364 Da
  • Monoisotopic mass299.152130 Da
  • ChemSpider ID1555513

More details:

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

2-(3,4-Dimethylphenoxy)-N-(2-ethoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-(3,4-Dimethylphenoxy)-N-(2-ethoxyphenyl)acetamide [ACD/IUPAC Name]
2-(3,4-Diméthylphénoxy)-N-(2-éthoxyphényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-(3,4-dimethylphenoxy)-N-(2-ethoxyphenyl)- [ACD/Index Name]
2-(3,4-Dimethyl-phenoxy)-N-(2-ethoxy-phenyl)-acetamide
303991-26-6 [RN]
AC1M17TT
AGN-PC-0KBQDL
AKOS000534213
FDPGGLOLASTTJU-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11453847 [DBID]
BAS 00578939 [DBID]
ZINC02592787 [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: 488.1±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.4±3.0 kJ/mol
    Flash Point: 249.0±27.3 °C
    Index of Refraction: 1.579
    Molar Refractivity: 87.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.08
    ACD/LogD (pH 5.5): 3.86
    ACD/BCF (pH 5.5): 504.35
    ACD/KOC (pH 5.5): 2993.69
    ACD/LogD (pH 7.4): 3.86
    ACD/BCF (pH 7.4): 504.40
    ACD/KOC (pH 7.4): 2994.00
    Polar Surface Area: 48 Å2
    Polarizability: 34.8±0.5 10-24cm3
    Surface Tension: 42.7±3.0 dyne/cm
    Molar Volume: 264.0±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.47E-009  (Modified Grain method)
    Subcooled liquid VP: 2.68E-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):  5.434
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1614 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.240E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -9.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.061
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1883
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2174  (months      )
   Biowin4 (Primary Survey Model) :   3.6384  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5783
   Biowin6 (MITI Non-Linear Model):   0.4374
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8149
 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):  3.57E-005 Pa (2.68E-007 mm Hg)
  Log Koa (Koawin est  ): 13.061
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.084 
       Octanol/air (Koa) model:  2.82 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.752 
       Mackay model           :  0.87 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.7853 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.414 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.811 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2418
      Log Koc:  3.383 

 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 = 2.327 (BCF = 212.5)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.597E+007  hours   (2.332E+006 days)
    Half-Life from Model Lake : 6.106E+008  hours   (2.544E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       0.000444        2.83         1000       
   Water     8.61            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  2.17            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

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