ChemSpider 2D Image | Diethyl acetamido(2-{4-[(1-ethoxy-2-methyl-1-oxo-2-propanyl)oxy]phenoxy}ethyl)malonate | C23H33NO9

Diethyl acetamido(2-{4-[(1-ethoxy-2-methyl-1-oxo-2-propanyl)oxy]phenoxy}ethyl)malonate

  • Molecular FormulaC23H33NO9
  • Average mass467.509 Da
  • Monoisotopic mass467.215546 Da
  • ChemSpider ID9309563

More details:

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

Acétamido(2-{4-[(1-éthoxy-2-méthyl-1-oxo-2-propanyl)oxy]phénoxy}éthyl)malonate de diéthyle [French] [ACD/IUPAC Name]
Diethyl acetamido(2-{4-[(1-ethoxy-2-methyl-1-oxo-2-propanyl)oxy]phenoxy}ethyl)malonate [ACD/IUPAC Name]
Diethyl-acetamido(2-{4-[(1-ethoxy-2-methyl-1-oxo-2-propanyl)oxy]phenoxy}ethyl)malonat [German] [ACD/IUPAC Name]
Propanedioic acid, 2-(acetylamino)-2-[2-[4-(2-ethoxy-1,1-dimethyl-2-oxoethoxy)phenoxy]ethyl]-, diethyl ester [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 609.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.6±3.0 kJ/mol
Flash Point: 322.6±31.5 °C
Index of Refraction: 1.499
Molar Refractivity: 118.0±0.3 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 178.64
ACD/KOC (pH 5.5): 1424.19
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 178.63
ACD/KOC (pH 7.4): 1424.15
Polar Surface Area: 126 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 401.5±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-011  (Modified Grain method)
    Subcooled liquid VP: 2.25E-009 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):  3.4
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55.527 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.71E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.370E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -14.448  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.408
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1536
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9920  (months      )
   Biowin4 (Primary Survey Model) :   3.9129  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2872
   Biowin6 (MITI Non-Linear Model):   0.9690
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2579
 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):  3E-007 Pa (2.25E-009 mm Hg)
  Log Koa (Koawin est  ): 17.408
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10 
       Octanol/air (Koa) model:  6.28E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.1689 E-12 cm3/molecule-sec
      Half-Life =     0.260 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.118 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.083E+004
      Log Koc:  4.035 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.753E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.253  years  
  Kb Half-Life at pH 7:      12.531  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.582 (BCF = 38.18)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  8.71E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.453E+013  hours   (6.056E+011 days)
    Half-Life from Model Lake : 1.586E+014  hours   (6.607E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       2.72e-007       6.24         1000       
   Water     10.9            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  0.249           1.3e+004     0          
     Persistence Time: 2.66e+003 hr

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