ChemSpider 2D Image | Diethyl acetamido[4-(methoxycarbonyl)benzyl]malonate | C18H23NO7

Diethyl acetamido[4-(methoxycarbonyl)benzyl]malonate

  • Molecular FormulaC18H23NO7
  • Average mass365.378 Da
  • Monoisotopic mass365.147461 Da
  • ChemSpider ID2049283

More details:

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

Acétamido[4-(méthoxycarbonyl)benzyl]malonate de diéthyle [French] [ACD/IUPAC Name]
Diethyl acetamido[4-(methoxycarbonyl)benzyl]malonate [ACD/IUPAC Name]
Diethyl-acetamido[4-(methoxycarbonyl)benzyl]malonat [German] [ACD/IUPAC Name]
Propanedioic acid, 2-(acetylamino)-2-[[4-(methoxycarbonyl)phenyl]methyl]-, diethyl ester [ACD/Index Name]
1,3-diethyl 2-acetamido-2-{[4-(methoxycarbonyl)phenyl]methyl}propanedioate
109564-46-7 [RN]
diethyl 2-(acetylamino)-2-[4-(methoxycarbonyl)benzyl]malonate
DIETHYL-2-(ACETYLAMINO)-2-[4-(METHOXYCARBONYL)BENZYL]MALONATE
MFCD00214821 [MDL number]

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

Bionet1_001099 [DBID]
ZINC03128121 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 516.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.8±3.0 kJ/mol
    Flash Point: 266.0±30.1 °C
    Index of Refraction: 1.513
    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: 2.65
    ACD/LogD (pH 5.5): 2.27
    ACD/BCF (pH 5.5): 31.46
    ACD/KOC (pH 5.5): 410.87
    ACD/LogD (pH 7.4): 2.27
    ACD/BCF (pH 7.4): 31.46
    ACD/KOC (pH 7.4): 410.86
    Polar Surface Area: 108 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 43.7±3.0 dyne/cm
    Molar Volume: 305.1±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.03E-009  (Modified Grain method)
    Subcooled liquid VP: 1.38E-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):  147.9
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4573.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.850E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -12.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.650
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1770
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4712  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9909  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9282
   Biowin6 (MITI Non-Linear Model):   0.8691
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3203
 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):  1.84E-005 Pa (1.38E-007 mm Hg)
  Log Koa (Koawin est  ): 14.650
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.163 
       Octanol/air (Koa) model:  110 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.855 
       Mackay model           :  0.929 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.8484 E-12 cm3/molecule-sec
      Half-Life =     0.903 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.833 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.892 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4077
      Log Koc:  3.610 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.406E-002  L/mol-sec
  Kb Half-Life at pH 8:     235.512  days   
  Kb Half-Life at pH 7:       6.448  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.678 (BCF = 4.769)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.311E+011  hours   (1.38E+010 days)
    Half-Life from Model Lake : 3.612E+012  hours   (1.505E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       3.14e-007       21.7         1000       
   Water     27.1            900          1000       
   Soil      72.8            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.32e+003 hr

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