ChemSpider 2D Image | Methoxyacetic anhydride | C6H10O5

Methoxyacetic anhydride

  • Molecular FormulaC6H10O5
  • Average mass162.141 Da
  • Monoisotopic mass162.052826 Da
  • ChemSpider ID79477

More details:






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

19500-95-9 [RN]
243-114-8 [EINECS]
Acetic acid, methoxy-, anhydride
Acetic acid,2-methoxy-, anhydride
Anhydride méthoxyacétique [French] [ACD/IUPAC Name]
Methoxyacetic anhydride [ACD/IUPAC Name]
Methoxyessigsäureanhydrid [German] [ACD/IUPAC Name]
(2-methoxyacetyl) 2-methoxyacetate
19951-51-0 [RN]
2-Methoxyacetic anhydride
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 179.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.6±3.0 kJ/mol
Flash Point: 65.4±23.2 °C
Index of Refraction: 1.413
Molar Refractivity: 35.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.80
ACD/LogD (pH 5.5): -0.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.33
ACD/LogD (pH 7.4): -0.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 15.33
Polar Surface Area: 62 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 140.9±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) =  -2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  150.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -33.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.99  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -2.11 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.512E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.11  (KowWin est)
  Log Kaw used:  -4.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.889
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0244
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8235  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5943  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3324
   Biowin6 (MITI Non-Linear Model):   0.1867
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2144
 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):  487 Pa (3.65 mm Hg)
  Log Koa (Koawin est  ): 2.889
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.16E-009 
       Octanol/air (Koa) model:  1.9E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.23E-007 
       Mackay model           :  4.93E-007 
       Octanol/air (Koa) model:  1.52E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.1916 E-12 cm3/molecule-sec
      Half-Life =     2.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.723 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.58E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.578E+004  L/mol-sec
  Kb Half-Life at pH 8:      15.141  seconds
  Kb Half-Life at pH 7:       2.524  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -2.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3044  hours   (126.8 days)
    Half-Life from Model Lake : 3.332E+004  hours   (1388 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.48            49.4         1000       
   Water     43.8            360          1000       
   Soil      53.7            720          1000       
   Sediment  0.0801          3.24e+003    0          
     Persistence Time: 418 hr




                    

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