ChemSpider 2D Image | Diethyl {[(2-methoxy-2-oxoethyl)amino]methylene}malonate | C11H17NO6

Diethyl {[(2-methoxy-2-oxoethyl)amino]methylene}malonate

  • Molecular FormulaC11H17NO6
  • Average mass259.256 Da
  • Monoisotopic mass259.105591 Da
  • ChemSpider ID2512162

More details:

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

{[(2-Méthoxy-2-oxoéthyl)amino]méthylène}malonate de diéthyle [French] [ACD/IUPAC Name]
Diethyl {[(2-methoxy-2-oxoethyl)amino]methylene}malonate [ACD/IUPAC Name]
Diethyl-{[(2-methoxy-2-oxoethyl)amino]methylen}malonat [German] [ACD/IUPAC Name]
Propanedioic acid, 2-[[(2-methoxy-2-oxoethyl)amino]methylene]-, diethyl ester [ACD/Index Name]
1,3-diethyl 2-{[(2-methoxy-2-oxoethyl)amino]methylidene}propanedioate
204643-48-1 [RN]
diethyl 2-{[(2-methoxy-2-oxoethyl)amino]methylene}malonate
DIETHYL-2-(((2-METHOXY-2-OXOETHYL)AMINO)METHYLENE)MALONATE
MFCD01815133 [MDL number]

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

MLS000326844 [DBID]
SMR000179380 [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: 319.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.1±3.0 kJ/mol
    Flash Point: 147.0±27.9 °C
    Index of Refraction: 1.467
    Molar Refractivity: 61.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 1.35
    ACD/LogD (pH 5.5): 1.14
    ACD/BCF (pH 5.5): 4.32
    ACD/KOC (pH 5.5): 99.24
    ACD/LogD (pH 7.4): 1.14
    ACD/BCF (pH 7.4): 4.32
    ACD/KOC (pH 7.4): 99.24
    Polar Surface Area: 91 Å2
    Polarizability: 24.5±0.5 10-24cm3
    Surface Tension: 38.6±3.0 dyne/cm
    Molar Volume: 222.8±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) =  -0.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00111  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.405e+005
       log Kow used: -0.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.48E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.112E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.24  (KowWin est)
  Log Kaw used:  -9.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.410
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3005
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0713  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2038  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1610
   Biowin6 (MITI Non-Linear Model):   0.9698
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2947
 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):  0.148 Pa (0.00111 mm Hg)
  Log Koa (Koawin est  ): 9.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E-005 
       Octanol/air (Koa) model:  0.000631 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000732 
       Mackay model           :  0.00162 
       Octanol/air (Koa) model:  0.0481 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.6208 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.697 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): 0.00118 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  203.9
      Log Koc:  2.309 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.643E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.883  days   
  Kb Half-Life at pH 7:      48.826  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.24 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.72E+008  hours   (7.168E+006 days)
    Half-Life from Model Lake : 1.877E+009  hours   (7.819E+007 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       0.000129        3.32         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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