ChemSpider 2D Image | 2-Methyl-2-propanyl (3Z)-3-(2-methoxy-2-oxoethylidene)-2-oxo-4-morpholinecarboxylate | C12H17NO6

2-Methyl-2-propanyl (3Z)-3-(2-methoxy-2-oxoethylidene)-2-oxo-4-morpholinecarboxylate

  • Molecular FormulaC12H17NO6
  • Average mass271.267 Da
  • Monoisotopic mass271.105591 Da
  • ChemSpider ID17477834

  • Double-bond stereo - Double-bond stereo

More details:

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

(3Z)-3-(2-Méthoxy-2-oxoéthylidène)-2-oxo-4-morpholinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl (3Z)-3-(2-methoxy-2-oxoethylidene)-2-oxo-4-morpholinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(3Z)-3-(2-methoxy-2-oxoethyliden)-2-oxo-4-morpholincarboxylat [German] [ACD/IUPAC Name]
4-Morpholinecarboxylic acid, 3-(2-methoxy-2-oxoethylidene)-2-oxo-, 1,1-dimethylethyl ester, (3Z)- [ACD/Index Name]
477868-60-3 [RN]
CID 16412882
MFCD02082373 [MDL number]
tert-butyl (3Z)-3-(2-methoxy-2-oxoethylidene)-2-oxomorpholine-4-carboxylate
tert-butyl 3-[(Z)-2-methoxy-2-oxoethylidene]-2-oxo-4-morpholinecarboxylate
TERT-BUTYL-3-[(Z)-2-METHOXY-2-OXOETHYLIDENE]-2-OXO-4-MORPHOLINECARBOXYLATE

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 417.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.1±3.0 kJ/mol
    Flash Point: 206.4±28.7 °C
    Index of Refraction: 1.541
    Molar Refractivity: 65.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.37
    ACD/LogD (pH 5.5): 0.52
    ACD/BCF (pH 5.5): 1.47
    ACD/KOC (pH 5.5): 45.74
    ACD/LogD (pH 7.4): 0.52
    ACD/BCF (pH 7.4): 1.47
    ACD/KOC (pH 7.4): 45.74
    Polar Surface Area: 82 Å2
    Polarizability: 26.1±0.5 10-24cm3
    Surface Tension: 52.6±3.0 dyne/cm
    Molar Volume: 209.4±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) =  0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.72E-005  (Modified Grain method)
    Subcooled liquid VP: 8.46E-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):  2543
       log Kow used: 0.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29124 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.221E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.99  (KowWin est)
  Log Kaw used:  -9.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.191
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8624
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6213  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9545  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6640
   Biowin6 (MITI Non-Linear Model):   0.7279
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2137
 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):  0.0113 Pa (8.46E-005 mm Hg)
  Log Koa (Koawin est  ): 10.191
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000266 
       Octanol/air (Koa) model:  0.00381 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00951 
       Mackay model           :  0.0208 
       Octanol/air (Koa) model:  0.234 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.2609 E-12 cm3/molecule-sec
      Half-Life =     0.528 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.335 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): 0.0152 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.03
      Log Koc:  1.381 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.262E+007  hours   (2.609E+006 days)
    Half-Life from Model Lake : 6.831E+008  hours   (2.846E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.000201        11.7         1000       
   Water     40.8            900          1000       
   Soil      59.2            1.8e+003     1000       
   Sediment  0.0858          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

    Click to predict properties on the Chemicalize site


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