ChemSpider 2D Image | Diethyl (acetamidomethylene)malonate | C10H15NO5

Diethyl (acetamidomethylene)malonate

  • Molecular FormulaC10H15NO5
  • Average mass229.230 Da
  • Monoisotopic mass229.095016 Da
  • ChemSpider ID1623347

More details:

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

(Acétamidométhylène)malonate de diéthyle [French] [ACD/IUPAC Name]
Diethyl (acetamidomethylene)malonate [ACD/IUPAC Name]
Diethyl-(acetamidomethylen)malonat [German] [ACD/IUPAC Name]
Propanedioic acid, 2-[(acetylamino)methylene]-, diethyl ester [ACD/Index Name]
2-(Acetylamino-methylene)-malonic acid diethyl ester
53676-35-0 [RN]
diethyl [(acetylamino)methylene]malonate
diethyl [(acetylamino)methylidene]propanedioate
diethyl 2-(acetamidomethylene)malonate
diethyl 2-(acetamidomethylidene)propanedioate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CBDivE_003129 [DBID]
ZINC02810026 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 334.4±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.7±3.0 kJ/mol
    Flash Point: 156.0±27.9 °C
    Index of Refraction: 1.467
    Molar Refractivity: 55.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 0.40
    ACD/LogD (pH 5.5): 0.40
    ACD/BCF (pH 5.5): 1.19
    ACD/KOC (pH 5.5): 39.38
    ACD/LogD (pH 7.4): 0.40
    ACD/BCF (pH 7.4): 1.19
    ACD/KOC (pH 7.4): 39.38
    Polar Surface Area: 82 Å2
    Polarizability: 22.0±0.5 10-24cm3
    Surface Tension: 37.9±3.0 dyne/cm
    Molar Volume: 199.9±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) =  -0.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.41E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000128 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):  5.547e+004
       log Kow used: -0.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.7095e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.854E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.30  (KowWin est)
  Log Kaw used:  -11.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.858
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1969
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9188  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1804  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9505
   Biowin6 (MITI Non-Linear Model):   0.9329
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3517
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0171 Pa (0.000128 mm Hg)
  Log Koa (Koawin est  ): 10.858
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000176 
       Octanol/air (Koa) model:  0.0177 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00631 
       Mackay model           :  0.0139 
       Octanol/air (Koa) model:  0.586 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.3125 E-12 cm3/molecule-sec
      Half-Life =     0.699 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.382 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): 0.0101 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.76
      Log Koc:  1.071 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.214E+009  hours   (2.173E+008 days)
    Half-Life from Model Lake : 5.688E+010  hours   (2.37E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.02e-006       15.1         1000       
   Water     38.7            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 581 hr

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