ChemSpider 2D Image | Diethyl [1-(4-acetamidophenyl)-1-oxo-2-propanyl]malonate | C18H23NO6

Diethyl [1-(4-acetamidophenyl)-1-oxo-2-propanyl]malonate

  • Molecular FormulaC18H23NO6
  • Average mass349.378 Da
  • Monoisotopic mass349.152527 Da
  • ChemSpider ID10386468

More details:

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

[1-(4-Acétamidophényl)-1-oxo-2-propanyl]malonate de diéthyle [French] [ACD/IUPAC Name]
81937-39-5 [RN]
Diethyl [1-(4-acetamidophenyl)-1-oxo-2-propanyl]malonate [ACD/IUPAC Name]
Diethyl 2-(1-(4-acetamidophenyl)-1-oxopropan-2-yl)malonate
Diethyl-[1-(4-acetamidophenyl)-1-oxo-2-propanyl]malonat [German] [ACD/IUPAC Name]
Propanedioic acid, 2-[2-[4-(acetylamino)phenyl]-1-methyl-2-oxoethyl]-, diethyl ester [ACD/Index Name]
[81937-39-5] [RN]
AGN-PC-00KNGS
AK102845
AKOS016005230
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 537.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.5±3.0 kJ/mol
    Flash Point: 278.9±30.1 °C
    Index of Refraction: 1.532
    Molar Refractivity: 91.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 2.89
    ACD/LogD (pH 5.5): 2.36
    ACD/BCF (pH 5.5): 36.70
    ACD/KOC (pH 5.5): 458.82
    ACD/LogD (pH 7.4): 2.36
    ACD/BCF (pH 7.4): 36.70
    ACD/KOC (pH 7.4): 458.79
    Polar Surface Area: 99 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 44.5±3.0 dyne/cm
    Molar Volume: 293.8±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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.65E-009  (Modified Grain method)
    Subcooled liquid VP: 1.94E-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):  230.1
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1371.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.290E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -14.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.772
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1466
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6308  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9848  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6366
   Biowin6 (MITI Non-Linear Model):   0.5668
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7597
 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):  2.59E-005 Pa (1.94E-007 mm Hg)
  Log Koa (Koawin est  ): 15.772
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.116 
       Octanol/air (Koa) model:  1.45E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.807 
       Mackay model           :  0.903 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.7913 E-12 cm3/molecule-sec
      Half-Life =     0.601 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.214 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.855 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.17
      Log Koc:  1.450 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.499E-005  L/mol-sec
  Kb Half-Life at pH 8:     337.957  years  
  Kb Half-Life at pH 7:    3379.575  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.247 (BCF = 0.5659)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.527E+012  hours   (2.303E+011 days)
    Half-Life from Model Lake :  6.03E+013  hours   (2.512E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       1.41e-008       14.4         1000       
   Water     29.3            900          1000       
   Soil      70.6            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.26e+003 hr

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