ChemSpider 2D Image | Hydroxymethyl acetate | C3H6O3

Hydroxymethyl acetate

  • Molecular FormulaC3H6O3
  • Average mass90.078 Da
  • Monoisotopic mass90.031693 Da
  • ChemSpider ID128014

More details:

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

Acétate d'hydroxyméthyle [French] [ACD/IUPAC Name]
Hydroxymethyl acetate [ACD/IUPAC Name]
Hydroxymethyl-acetat [German] [ACD/IUPAC Name]
Methanediol, monoacetate [ACD/Index Name]
86011-33-8 [RN]
hydroxymethylene acetate
Methanediol monoacetate
METHOXY, (ACETYLOXY)-
Methylene glycol monoacetate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 140.5±23.0 °C at 760 mmHg
Vapour Pressure: 2.5±0.5 mmHg at 25°C
Enthalpy of Vaporization: 44.0±6.0 kJ/mol
Flash Point: 55.3±15.4 °C
Index of Refraction: 1.402
Molar Refractivity: 19.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.62
ACD/LogD (pH 5.5): -0.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.47
ACD/LogD (pH 7.4): -0.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 15.47
Polar Surface Area: 47 Å2
Polarizability: 7.6±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 79.0±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) =  -1.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  142.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -38.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03  (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: -1.09 (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:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.41E-009  atm-m3/mole
   Group Method:   3.46E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.406E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.09  (KowWin est)
  Log Kaw used:  -6.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.492
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0376
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3003  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0762  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9989
   Biowin6 (MITI Non-Linear Model):   0.9786
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0871
 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):  244 Pa (1.83 mm Hg)
  Log Koa (Koawin est  ): 5.492
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23E-008 
       Octanol/air (Koa) model:  7.62E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.44E-007 
       Mackay model           :  9.84E-007 
       Octanol/air (Koa) model:  6.1E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.4126 E-12 cm3/molecule-sec
      Half-Life =     1.976 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.714 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.14E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.340E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.402  days   
  Kb Half-Life at pH 7:      24.021  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.09 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1607  hours   (66.96 days)
    Half-Life from Model Lake : 1.761E+004  hours   (733.8 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.96            47.4         1000       
   Water     39.8            208          1000       
   Soil      56.2            416          1000       
   Sediment  0.0689          1.87e+003    0          
     Persistence Time: 275 hr

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