ChemSpider 2D Image | 4-Hydroxy-1,3-dioxolan-2-one | C3H4O4

4-Hydroxy-1,3-dioxolan-2-one

  • Molecular FormulaC3H4O4
  • Average mass104.062 Da
  • Monoisotopic mass104.010956 Da
  • ChemSpider ID8305432

More details:

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

1,3-Dioxolan-2-one, 4-hydroxy- [ACD/Index Name]
4-Hydroxy-1,3-dioxolan-2-on [German] [ACD/IUPAC Name]
4-Hydroxy-1,3-dioxolan-2-one [ACD/IUPAC Name]
4-Hydroxy-1,3-dioxolan-2-one [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 392.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 74.2±6.0 kJ/mol
Flash Point: 189.7±19.4 °C
Index of Refraction: 1.496
Molar Refractivity: 18.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.79
ACD/LogD (pH 5.5): -0.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.35
ACD/LogD (pH 7.4): -0.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.35
Polar Surface Area: 56 Å2
Polarizability: 7.4±0.5 10-24cm3
Surface Tension: 63.2±3.0 dyne/cm
Molar Volume: 64.3±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) =  -1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  37.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-005  (Modified Grain method)
    Subcooled liquid VP: 1.84E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.88 (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 :   1.00E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.958E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.88  (KowWin est)
  Log Kaw used:  -6.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.508
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8567
   Biowin2 (Non-Linear Model)     :   0.9339
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1292  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8270  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5959
   Biowin6 (MITI Non-Linear Model):   0.6531
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8883
 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):  0.00245 Pa (1.84E-005 mm Hg)
  Log Koa (Koawin est  ): 4.508
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00122 
       Octanol/air (Koa) model:  7.91E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0423 
       Mackay model           :  0.0891 
       Octanol/air (Koa) model:  6.33E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.8685 E-12 cm3/molecule-sec
      Half-Life =     1.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.006 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0657 (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]:
    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: -1.88 (estimated)

 Volatilization from Water:
    Henry LC:  1E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.973E+004  hours   (2489 days)
    Half-Life from Model Lake : 6.516E+005  hours   (2.715E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.227           26           1000       
   Water     39.7            360          1000       
   Soil      60              720          1000       
   Sediment  0.0726          3.24e+003    0          
     Persistence Time: 549 hr

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