ChemSpider 2D Image | Diethyl acetamido[2-(4-methoxyphenyl)-2-oxoethyl]malonate | C18H23NO7

Diethyl acetamido[2-(4-methoxyphenyl)-2-oxoethyl]malonate

  • Molecular FormulaC18H23NO7
  • Average mass365.378 Da
  • Monoisotopic mass365.147461 Da
  • ChemSpider ID509075

More details:

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

Acétamido[2-(4-méthoxyphényl)-2-oxoéthyl]malonate de diéthyle [French] [ACD/IUPAC Name]
Diethyl acetamido[2-(4-methoxyphenyl)-2-oxoethyl]malonate [ACD/IUPAC Name]
Diethyl-acetamido[2-(4-methoxyphenyl)-2-oxoethyl]malonat [German] [ACD/IUPAC Name]
Propanedioic acid, 2-(acetylamino)-2-[2-(4-methoxyphenyl)-2-oxoethyl]-, diethyl ester [ACD/Index Name]
1,3-diethyl 2-acetamido-2-[2-(4-methoxyphenyl)-2-oxoethyl]propanedioate
2-Acetylamino-2-[2-(4-methoxyphenyl)-2-oxoethyl]malonic acid, diethyl ester
73994-51-1 [RN]
BS-6588
diethyl (acetylamino)[2-(4-methoxyphenyl)-2-oxoethyl]malonate
Diethyl 2-(acetylamino)-2-[2-(4-methoxyphenyl)-2-oxoethyl]malonate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 560.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.3±3.0 kJ/mol
Flash Point: 292.9±30.1 °C
Index of Refraction: 1.511
Molar Refractivity: 91.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 25.88
ACD/KOC (pH 5.5): 357.27
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 25.88
ACD/KOC (pH 7.4): 357.25
Polar Surface Area: 108 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 306.5±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) =  1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-009  (Modified Grain method)
    Subcooled liquid VP: 8.42E-008 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):  501.5
       log Kow used: 1.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14389 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.12E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.361E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (KowWin est)
  Log Kaw used:  -14.679  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.849
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0869
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3252  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8854  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0026
   Biowin6 (MITI Non-Linear Model):   0.8964
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5582
 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):  1.12E-005 Pa (8.42E-008 mm Hg)
  Log Koa (Koawin est  ): 15.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.267 
       Octanol/air (Koa) model:  1.73E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.906 
       Mackay model           :  0.955 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.2195 E-12 cm3/molecule-sec
      Half-Life =     0.354 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.247 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.931 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  52.43
      Log Koc:  1.720 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.169E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.880  years  
  Kb Half-Life at pH 7:      18.796  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.640 (BCF = 0.2292)
       log Kow used: 1.17 (estimated)

 Volatilization from Water:
    Henry LC:  5.12E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.186E+013  hours   (9.108E+011 days)
    Half-Life from Model Lake : 2.385E+014  hours   (9.936E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       9.32e-009       8.49         1000       
   Water     38.5            900          1000       
   Soil      61.4            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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