ChemSpider 2D Image | Hydroxyacetic anhydride | C4H6O5

Hydroxyacetic anhydride

  • Molecular FormulaC4H6O5
  • Average mass134.087 Da
  • Monoisotopic mass134.021530 Da
  • ChemSpider ID8210245

More details:

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

Anhydride hydroxyacétique [French] [ACD/IUPAC Name]
Hydroxyacetic anhydride [ACD/IUPAC Name]
Hydroxyessigsäureanhydrid [German] [ACD/IUPAC Name]
626-25-5 [RN]
ACETIC ACID, HYDROXY-, ANHYDRIDE

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

Density: 1.5±0.1 g/cm3
Boiling Point: 249.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 56.6±6.0 kJ/mol
Flash Point: 110.3±16.7 °C
Index of Refraction: 1.476
Molar Refractivity: 25.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -2.07
ACD/LogD (pH 5.5): -1.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.53
ACD/LogD (pH 7.4): -1.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.53
Polar Surface Area: 84 Å2
Polarizability: 10.1±0.5 10-24cm3
Surface Tension: 63.5±3.0 dyne/cm
Molar Volume: 90.2±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) =  -3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  220.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0143  (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: -3.10 (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 :   8.68E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.523E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.10  (KowWin est)
  Log Kaw used:  -1.450  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  -1.650
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0012
   Biowin2 (Non-Linear Model)     :   0.9658
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2228  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9132  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7343
   Biowin6 (MITI Non-Linear Model):   0.8208
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1536
 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):  1.75 Pa (0.0131 mm Hg)
  Log Koa (Koawin est  ): -1.650
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72E-006 
       Octanol/air (Koa) model:  5.5E-015 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.2E-005 
       Mackay model           :  0.000137 
       Octanol/air (Koa) model:  4.4E-013 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.3068 E-12 cm3/molecule-sec
      Half-Life =     4.637 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    55.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.97E-005 (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 :  5.265E+004  L/mol-sec
  Kb Half-Life at pH 8:      13.163  seconds
  Kb Half-Life at pH 7:       2.194  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -3.10 (estimated)

 Volatilization from Water:
    Henry LC:  0.000868 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.963  hours
    Half-Life from Model Lake :      118.5  hours   (4.938 days)

 Removal In Wastewater Treatment:
    Total removal:              28.15  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.35  percent
    Total to Air:               26.73  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       32.2            111          1000       
   Water     50.6            360          1000       
   Soil      17.1            720          1000       
   Sediment  0.0925          3.24e+003    0          
     Persistence Time: 145 hr

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