ChemSpider 2D Image | Dimethyl 3-methyl-1,2-oxazole-4,5-dicarboxylate | C8H9NO5

Dimethyl 3-methyl-1,2-oxazole-4,5-dicarboxylate

  • Molecular FormulaC8H9NO5
  • Average mass199.161 Da
  • Monoisotopic mass199.048065 Da
  • ChemSpider ID9064167

More details:

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

3-Méthyl-1,2-oxazole-4,5-dicarboxylate de diméthyle [French] [ACD/IUPAC Name]
4,5-Isoxazoledicarboxylic acid, 3-methyl-, dimethyl ester [ACD/Index Name]
Dimethyl 3-methyl-1,2-oxazole-4,5-dicarboxylate [ACD/IUPAC Name]
Dimethyl-3-methyl-1,2-oxazol-4,5-dicarboxylat [German] [ACD/IUPAC Name]
53847-49-7 [RN]
dimethyl 3-methylisoxazole-4,5-dicarboxylate
dimethyl 3-methyl-isoxazole-4,5-dicarboxylate
dimethyl3-methylisoxazole-4,5-dicarboxylate
Dimethyl-3-methyl-isoxazole-4,5-dicarboxylate
MFCD08689883

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

Density: 1.3±0.1 g/cm3
Boiling Point: 265.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.3±3.0 kJ/mol
Flash Point: 114.1±25.9 °C
Index of Refraction: 1.483
Molar Refractivity: 45.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.24
ACD/LogD (pH 5.5): 0.54
ACD/BCF (pH 5.5): 1.52
ACD/KOC (pH 5.5): 46.96
ACD/LogD (pH 7.4): 0.54
ACD/BCF (pH 7.4): 1.52
ACD/KOC (pH 7.4): 46.96
Polar Surface Area: 79 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 157.5±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) =  0.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  244.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0373  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.074e+004
       log Kow used: 0.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8163e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.180E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.18  (KowWin est)
  Log Kaw used:  -6.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.153
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0558
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9646  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9498  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8494
   Biowin6 (MITI Non-Linear Model):   0.8823
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6489
 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):  4.8 Pa (0.036 mm Hg)
  Log Koa (Koawin est  ): 7.153
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.25E-007 
       Octanol/air (Koa) model:  3.49E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.26E-005 
       Mackay model           :  5E-005 
       Octanol/air (Koa) model:  0.000279 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.6712 E-12 cm3/molecule-sec
      Half-Life =     1.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.272 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.63E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  33.24
      Log Koc:  1.522 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.995E-002  L/mol-sec
  Kb Half-Life at pH 8:     100.335  days   
  Kb Half-Life at pH 7:       2.747  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.178E+005  hours   (1.324E+004 days)
    Half-Life from Model Lake : 3.467E+006  hours   (1.445E+005 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       0.0595          26.5         1000       
   Water     38.4            360          1000       
   Soil      61.5            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 576 hr

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