ChemSpider 2D Image | MFCD00070513 | C4H4O5

MFCD00070513

  • Molecular FormulaC4H4O5
  • Average mass132.072 Da
  • Monoisotopic mass132.005875 Da
  • ChemSpider ID77603

More details:






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

16533-72-5 [RN]
2,3-epoxysuccinic acid
2,3-Oxirandicarbonsäure [German] [ACD/IUPAC Name]
2,3-Oxiranedicarboxylic acid [ACD/Index Name] [ACD/IUPAC Name]
2,3-oxiranedicarboxylic acid|OXIRANE-2,3-DICARBOXYLIC ACID
221-900-1 [EINECS]
228-636-6 [EINECS]
240-604-3 [EINECS]
3272-11-5 [RN]
6311-64-4 [RN]
More...

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

CCRIS 3757 [DBID]
NCI60_004002 [DBID]
NSC 243799 [DBID]
NSC139980 [DBID]
NSC243799 [DBID]
NSC43234 [DBID]

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

    Density: 1.9±0.1 g/cm3
    Boiling Point: 467.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 79.9±6.0 kJ/mol
    Flash Point: 215.7±22.2 °C
    Index of Refraction: 1.585
    Molar Refractivity: 23.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -1.25
    ACD/LogD (pH 5.5): -5.01
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -5.99
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 87 Å2
    Polarizability: 9.1±0.5 10-24cm3
    Surface Tension: 106.9±3.0 dyne/cm
    Molar Volume: 68.8±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) =  1.53
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  298.04  (Adapted Stein & Brown method)
        Melting Pt (deg C):  101.06  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000393  (Modified Grain method)
        Subcooled liquid VP: 0.00217 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):  1.107e+004
           log Kow used: 1.53 (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:
           Epoxides-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.33E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.169E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.53  (KowWin est)
      Log Kaw used:  -10.866  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.396
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4827
       Biowin2 (Non-Linear Model)     :   0.2670
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.6278  (days-weeks  )
       Biowin4 (Primary Survey Model) :   4.4186  (hours-days  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.7079
       Biowin6 (MITI Non-Linear Model):   0.6493
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  1.0313
     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):  0.289 Pa (0.00217 mm Hg)
      Log Koa (Koawin est  ): 12.396
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.04E-005 
           Octanol/air (Koa) model:  0.611 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000374 
           Mackay model           :  0.000829 
           Octanol/air (Koa) model:  0.98 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   1.4767 E-12 cm3/molecule-sec
          Half-Life =     7.243 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    86.920 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.000602 (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 Ka (acid-catalyzed) at 25 deg C :  1.661E-010  L/mol-sec
      Ka Half-Life at pH 7: 1.322E+009  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: 1.53 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.33E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.021E+009  hours   (8.419E+007 days)
        Half-Life from Model Lake : 2.204E+010  hours   (9.184E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.98  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.89  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       1.08e-005       174          1000       
       Water     26.8            208          1000       
       Soil      73.1            416          1000       
       Sediment  0.0603          1.87e+003    0          
         Persistence Time: 420 hr
    
    
    
    
                        

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