ChemSpider 2D Image | 4-(hydroxymethyl)-2,5-Oxazolidinedione | C4H5NO4

4-(hydroxymethyl)-2,5-Oxazolidinedione

  • Molecular FormulaC4H5NO4
  • Average mass131.087 Da
  • Monoisotopic mass131.021851 Da
  • ChemSpider ID77662

More details:






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

16874-72-9 [RN]
2,5-Oxazolidinedione, 4-(hydroxymethyl)- [ACD/Index Name]
240-906-5 [EINECS]
4-(Hydroxymethyl)-1,3-oxazolidin-2,5-dion [German] [ACD/IUPAC Name]
4-(Hydroxymethyl)-1,3-oxazolidine-2,5-dione [ACD/IUPAC Name]
4-(Hydroxyméthyl)-1,3-oxazolidine-2,5-dione [French] [ACD/IUPAC Name]
4-(hydroxymethyl)-2,5-Oxazolidinedione
1719-19-3 [RN]
4-(hydroxymethyl)oxazolidine-2,5-dione
MFCD19221766

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.490
Molar Refractivity: 25.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.45
ACD/LogD (pH 5.5): -1.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.51
ACD/LogD (pH 7.4): -1.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.28
Polar Surface Area: 76 Å2
Polarizability: 10.0±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 87.4±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) =  -1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000412  (Modified Grain method)
    Subcooled liquid VP: 0.000913 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: -1.40 (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 :   5.68E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.106E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.40  (KowWin est)
  Log Kaw used:  -9.634  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.234
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8439
   Biowin2 (Non-Linear Model)     :   0.9059
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0695  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7881  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5452
   Biowin6 (MITI Non-Linear Model):   0.5114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0343
 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):  0.122 Pa (0.000913 mm Hg)
  Log Koa (Koawin est  ): 8.234
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46E-005 
       Octanol/air (Koa) model:  4.21E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000889 
       Mackay model           :  0.00197 
       Octanol/air (Koa) model:  0.00335 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.4115 E-12 cm3/molecule-sec
      Half-Life =     1.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.328 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00143 (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: -1.40 (estimated)

 Volatilization from Water:
    Henry LC:  5.68E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.18E+008  hours   (4.917E+006 days)
    Half-Life from Model Lake : 1.287E+009  hours   (5.364E+007 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       0.000134        24.6         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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