ChemSpider 2D Image | propoxymethanone | C4H7O2

propoxymethanone

  • Molecular FormulaC4H7O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID11489816

More details:

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

Density:
Boiling Point: 81.9±3.0 °C at 760 mmHg
Vapour Pressure: 80.3±0.1 mmHg at 25°C
Enthalpy of Vaporization: 32.3±3.0 kJ/mol
Flash Point: -0.2±4.4 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.83
ACD/LogD (pH 5.5): 0.69
ACD/BCF (pH 5.5): 1.96
ACD/KOC (pH 5.5): 56.31
ACD/LogD (pH 7.4): 0.69
ACD/BCF (pH 7.4): 1.96
ACD/KOC (pH 7.4): 56.31
Polar Surface Area: 26 Å2
Polarizability:
Surface Tension:
Molar Volume:

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.81
    Log Kow (Exper. database match) =  0.83
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  80.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -73.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  84  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -92.9 deg C
    BP  (exp database):  80.9 deg C
    VP  (exp database):  8.26E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.459e+004
       log Kow used: 0.83 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.2e+004 mg/L (22 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23696 mg/L
    Wat Sol (Exper. database match) =  22000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.23E-004  atm-m3/mole
   Group Method:   3.88E-004  atm-m3/mole
   Exper Database: 4.35E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.960E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.83  (exp database)
  Log Kaw used:  -1.750  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.580
      Log Koa (experimental database):  2.660

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8798
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1447  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9496  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8930
   Biowin6 (MITI Non-Linear Model):   0.9647
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9803
 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):  1.1E+004 Pa (82.6 mm Hg)
  Log Koa (Exp database): 2.660
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.72E-010 
       Octanol/air (Koa) model:  1.12E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.84E-009 
       Mackay model           :  2.18E-008 
       Octanol/air (Koa) model:  8.98E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.1542 E-12 cm3/molecule-sec
      Half-Life =     3.391 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    40.692 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.58E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.315
      Log Koc:  0.864 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.258E+001  L/mol-sec
  Kb Half-Life at pH 8:      15.304  hours  
  Kb Half-Life at pH 7:       6.376  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.83 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000435 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      2.221  hours
    Half-Life from Model Lake :      102.9  hours   (4.289 days)

 Removal In Wastewater Treatment:
    Total removal:              17.89  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.53  percent
    Total to Air:               16.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       24.3            108          1000       
   Water     46.8            360          1000       
   Soil      28.7            720          1000       
   Sediment  0.0911          3.24e+003    0          
     Persistence Time: 177 hr

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