ChemSpider 2D Image | Methyl N-methyl-N-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]hept-1-yl)carbonyl]glycinate | C14H21NO5

Methyl N-methyl-N-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]hept-1-yl)carbonyl]glycinate

  • Molecular FormulaC14H21NO5
  • Average mass283.320 Da
  • Monoisotopic mass283.141968 Da
  • ChemSpider ID2214543

More details:

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

Glycine, N-methyl-N-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]hept-1-yl)carbonyl]-, methyl ester [ACD/Index Name]
Methyl N-methyl-N-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]hept-1-yl)carbonyl]glycinate [ACD/IUPAC Name]
Methyl-N-methyl-N-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]hept-1-yl)carbonyl]glycinat [German] [ACD/IUPAC Name]
N-Méthyl-N-[(4,7,7-triméthyl-3-oxo-2-oxabicyclo[2.2.1]hept-1-yl)carbonyl]glycinate de méthyle [French] [ACD/IUPAC Name]
methyl 2-(N-methyl-1-{4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-1-yl}formamido)acetate
methyl 2-[N-methyl(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptyl)carbonylamino]acetate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 426.2±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.1±3.0 kJ/mol
Flash Point: 211.5±26.8 °C
Index of Refraction: 1.514
Molar Refractivity: 69.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.66
ACD/LogD (pH 5.5): 0.32
ACD/BCF (pH 5.5): 1.03
ACD/KOC (pH 5.5): 35.48
ACD/LogD (pH 7.4): 0.32
ACD/BCF (pH 7.4): 1.03
ACD/KOC (pH 7.4): 35.48
Polar Surface Area: 73 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 45.5±3.0 dyne/cm
Molar Volume: 232.2±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) =  0.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.56E-007  (Modified Grain method)
    Subcooled liquid VP: 8.85E-006 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):  1.298e+004
       log Kow used: 0.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10904 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.59E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.310E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.08  (KowWin est)
  Log Kaw used:  -8.727  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.807
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6194
   Biowin2 (Non-Linear Model)     :   0.9907
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1629  (months      )
   Biowin4 (Primary Survey Model) :   3.6420  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9771
   Biowin6 (MITI Non-Linear Model):   0.9106
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0027
 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):  0.00118 Pa (8.85E-006 mm Hg)
  Log Koa (Koawin est  ): 8.807
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00254 
       Octanol/air (Koa) model:  0.000157 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0841 
       Mackay model           :  0.169 
       Octanol/air (Koa) model:  0.0124 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.2360 E-12 cm3/molecule-sec
      Half-Life =     0.504 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.044 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  62.48
      Log Koc:  1.796 

 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: 0.08 (estimated)

 Volatilization from Water:
    Henry LC:  4.59E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.147E+007  hours   (8.946E+005 days)
    Half-Life from Model Lake : 2.342E+008  hours   (9.759E+006 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       0.000587        12.1         1000       
   Water     48.6            1.44e+003    1000       
   Soil      51.3            2.88e+003    1000       
   Sediment  0.0956          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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