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ChemSpider 2D Image | Diethyl {[(4-acetylphenyl)amino]methylene}malonate | C16H19NO5

Diethyl {[(4-acetylphenyl)amino]methylene}malonate

  • Molecular FormulaC16H19NO5
  • Average mass305.326 Da
  • Monoisotopic mass305.126312 Da
  • ChemSpider ID2954215

More details:

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

{[(4-Acétylphényl)amino]méthylène}malonate de diéthyle [French] [ACD/IUPAC Name]
Diethyl {[(4-acetylphenyl)amino]methylene}malonate [ACD/IUPAC Name]
Diethyl-{[(4-acetylphenyl)amino]methylen}malonat [German] [ACD/IUPAC Name]
Propanedioic acid, 2-[[(4-acetylphenyl)amino]methylene]-, diethyl ester [ACD/Index Name]
1,3-diethyl 2-{[(4-acetylphenyl)amino]methylidene}propanedioate
104007-11-6 [RN]
diethyl 2-[(4-acetylanilino)methylene]malonate
DIETHYL-2-[(4-ACETYLANILINO)METHYLENE]MALONATE
Ethyl 2-ethoxycarbonyl-3-(4-acetylphenylamino)acrylate
MFCD00665092 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03049619 [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: 404.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.6±3.0 kJ/mol
    Flash Point: 198.3±28.7 °C
    Index of Refraction: 1.551
    Molar Refractivity: 81.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 1.88
    ACD/LogD (pH 5.5): 2.06
    ACD/BCF (pH 5.5): 21.54
    ACD/KOC (pH 5.5): 313.33
    ACD/LogD (pH 7.4): 2.06
    ACD/BCF (pH 7.4): 21.54
    ACD/KOC (pH 7.4): 313.33
    Polar Surface Area: 82 Å2
    Polarizability: 32.4±0.5 10-24cm3
    Surface Tension: 44.7±3.0 dyne/cm
    Molar Volume: 256.3±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.02E-006  (Modified Grain method)
    Subcooled liquid VP: 2.16E-005 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):  404.1
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9339.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.27E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.985E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -11.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.367
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7236
   Biowin2 (Non-Linear Model)     :   0.9887
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6474  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7345  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5904
   Biowin6 (MITI Non-Linear Model):   0.4102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1319
 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):  0.00288 Pa (2.16E-005 mm Hg)
  Log Koa (Koawin est  ): 13.367
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00104 
       Octanol/air (Koa) model:  5.71 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0363 
       Mackay model           :  0.0769 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.6991 E-12 cm3/molecule-sec
      Half-Life =     0.220 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.636 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0566 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.18
      Log Koc:  1.434 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.909E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.619  years  
  Kb Half-Life at pH 7:      56.190  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.231 (BCF = 0.5871)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  5.27E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.941E+010  hours   (8.089E+008 days)
    Half-Life from Model Lake : 2.118E+011  hours   (8.824E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       5.87e-007       5.1          1000       
   Water     28.9            900          1000       
   Soil      71              1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.27e+003 hr

    Click to predict properties on the Chemicalize site


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