ChemSpider 2D Image | Lactic acid O-carboxyanhydride | C4H4O4

Lactic acid O-carboxyanhydride

  • Molecular FormulaC4H4O4
  • Average mass116.072 Da
  • Monoisotopic mass116.010956 Da
  • ChemSpider ID11239219

More details:






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

1,3-Dioxolane-2,4-dione, 5-methyl- [ACD/Index Name]
5-Methyl-1,3-dioxolan-2,4-dion [German] [ACD/IUPAC Name]
5-Methyl-1,3-dioxolane-2,4-dione [ACD/IUPAC Name]
5-Méthyl-1,3-dioxolane-2,4-dione [French] [ACD/IUPAC Name]
Lactic acid O-carboxyanhydride [Wiki]
17578-13-1 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 116.2±23.0 °C at 760 mmHg
Vapour Pressure: 18.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.5±3.0 kJ/mol
Flash Point: 29.9±22.7 °C
Index of Refraction: 1.438
Molar Refractivity: 22.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.06
ACD/LogD (pH 5.5): -0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 20.08
ACD/LogD (pH 7.4): -0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.08
Polar Surface Area: 53 Å2
Polarizability: 8.7±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 83.8±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) =  -0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  280.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00539  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.46e+005
       log Kow used: -0.61 (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 :   3.94E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.379E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.61  (KowWin est)
  Log Kaw used:  -1.793  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.183
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6923
   Biowin2 (Non-Linear Model)     :   0.7958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9427  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6803  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3797
   Biowin6 (MITI Non-Linear Model):   0.2819
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7960
 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):  0.719 Pa (0.00539 mm Hg)
  Log Koa (Koawin est  ): 1.183
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.17E-006 
       Octanol/air (Koa) model:  3.74E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000151 
       Mackay model           :  0.000334 
       Octanol/air (Koa) model:  2.99E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7831 E-12 cm3/molecule-sec
      Half-Life =    13.658 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000242 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.549
      Log Koc:  0.190 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.61 (estimated)

 Volatilization from Water:
    Henry LC:  0.000394 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        2.7  hours
    Half-Life from Model Lake :      119.8  hours   (4.991 days)

 Removal In Wastewater Treatment:
    Total removal:              16.71  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.53  percent
    Total to Air:               15.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       30.5            328          1000       
   Water     44.9            360          1000       
   Soil      24.4            720          1000       
   Sediment  0.0824          3.24e+003    0          
     Persistence Time: 190 hr




                    

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