ChemSpider 2D Image | 1-Methoxy-2-methyl-1-oxo-2-propanyl | C5H9O2

1-Methoxy-2-methyl-1-oxo-2-propanyl

  • Molecular FormulaC5H9O2
  • Average mass101.124 Da
  • Monoisotopic mass101.060257 Da
  • ChemSpider ID2297496

More details:






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

1-Methoxy-2-methyl-1-oxo-2-propanyl [ACD/IUPAC Name]
1-Methoxy-2-methyl-1-oxo-2-propanyl [German] [ACD/IUPAC Name]
1-Méthoxy-2-méthyl-1-oxo-2-propanyl [French] [ACD/IUPAC Name]
2-Propanyl, 1-methoxy-2-methyl-1-oxo- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  87.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -81.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  51.6  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -84.7 deg C
    BP  (exp database):  92.5 deg C
    VP  (exp database):  4.93E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9268
       log Kow used: 1.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21969 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-004  atm-m3/mole
   Group Method:   3.62E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.482E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.28  (KowWin est)
  Log Kaw used:  -1.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.178
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8731
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1137  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9293  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7026
   Biowin6 (MITI Non-Linear Model):   0.8789
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6034
 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):  6.57E+003 Pa (49.3 mm Hg)
  Log Koa (Koawin est  ): 3.178
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.56E-010 
       Octanol/air (Koa) model:  3.7E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.65E-008 
       Mackay model           :  3.65E-008 
       Octanol/air (Koa) model:  2.96E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1536 E-12 cm3/molecule-sec
      Half-Life =     9.272 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   111.266 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.65E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.14
      Log Koc:  1.006 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.628E-002  L/mol-sec
  Kb Half-Life at pH 8:     173.333  days   
  Kb Half-Life at pH 7:       4.746  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.287 (BCF = 1.936)
       log Kow used: 1.28 (estimated)

 Volatilization from Water:
    Henry LC:  0.000362 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.666  hours
    Half-Life from Model Lake :      113.8  hours   (4.742 days)

 Removal In Wastewater Treatment:
    Total removal:              15.84  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.61  percent
    Total to Air:               14.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       24.5            223          1000       
   Water     40.9            360          1000       
   Soil      34.6            720          1000       
   Sediment  0.0882          3.24e+003    0          
     Persistence Time: 211 hr




                    

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