ChemSpider 2D Image | N,N'-1,2-Ethanediylbis[2-(3,4-dimethylphenoxy)acetamide] | C22H28N2O4

N,N'-1,2-Ethanediylbis[2-(3,4-dimethylphenoxy)acetamide]

  • Molecular FormulaC22H28N2O4
  • Average mass384.469 Da
  • Monoisotopic mass384.204895 Da
  • ChemSpider ID3965627

More details:

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

Acetamide, N,N'-1,2-ethanediylbis[2-(3,4-dimethylphenoxy)- [ACD/Index Name]
N,N'-1,2-Ethandiylbis[2-(3,4-dimethylphenoxy)acetamid] [German] [ACD/IUPAC Name]
N,N'-1,2-Ethanediylbis[2-(3,4-dimethylphenoxy)acetamide] [ACD/IUPAC Name]
N,N'-1,2-Éthanediylbis[2-(3,4-diméthylphénoxy)acétamide] [French] [ACD/IUPAC Name]
2-(3,4-dimethylphenoxy)-N-(2-{[(3,4-dimethylphenoxy)acetyl]amino}ethyl)acetamide
2-(3,4-dimethylphenoxy)-N-(2-{[2-(3,4-dimethylphenoxy)acetyl]amino}ethyl)acetamide
2-(3,4-dimethylphenoxy)-N-[2-[[2-(3,4-dimethylphenoxy)acetyl]amino]ethyl]acetamide
2-(3,4-dimethylphenoxy)-N-{2-[2-(3,4-dimethylphenoxy)acetylamino]ethyl}acetamide
2-(3,4-Dimethyl-phenoxy)-N-{2-[2-(3,4-dimethyl-phenoxy)-acetylamino]-ethyl}-acetamide
821012-46-8 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 681.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.9±3.0 kJ/mol
    Flash Point: 365.7±31.5 °C
    Index of Refraction: 1.551
    Molar Refractivity: 108.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.97
    ACD/LogD (pH 5.5): 3.50
    ACD/BCF (pH 5.5): 270.57
    ACD/KOC (pH 5.5): 1917.06
    ACD/LogD (pH 7.4): 3.50
    ACD/BCF (pH 7.4): 270.57
    ACD/KOC (pH 7.4): 1917.06
    Polar Surface Area: 77 Å2
    Polarizability: 43.2±0.5 10-24cm3
    Surface Tension: 42.5±3.0 dyne/cm
    Molar Volume: 341.3±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-013  (Modified Grain method)
    Subcooled liquid VP: 6.07E-011 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):  1.738
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.288 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.657E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -12.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.918
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4673
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8255  (months      )
   Biowin4 (Primary Survey Model) :   3.5840  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6248
   Biowin6 (MITI Non-Linear Model):   0.3801
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8993
 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):  8.09E-009 Pa (6.07E-011 mm Hg)
  Log Koa (Koawin est  ): 15.918
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  371 
       Octanol/air (Koa) model:  2.03E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.1458 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.768 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.654E+004
      Log Koc:  4.563 

 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 = 2.313 (BCF = 205.6)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.783E+010  hours   (1.993E+009 days)
    Half-Life from Model Lake : 5.218E+011  hours   (2.174E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       0.00274         1.54         1000       
   Water     8.92            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  2.14            1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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