ChemSpider 2D Image | Dihydroxymaleic acid | C4H4O6

Dihydroxymaleic acid

  • Molecular FormulaC4H4O6
  • Average mass148.071 Da
  • Monoisotopic mass148.000793 Da
  • ChemSpider ID10468492
  • Double-bond stereo - Double-bond stereo

More details:

Featured data source

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

(2Z)-2,3-Dihydroxy-2-butendisäure [German] [ACD/IUPAC Name]
(2Z)-2,3-Dihydroxy-2-butenedioic acid [ACD/IUPAC Name]
2,3-dihydroxymaleic acid
2-Butenedioic acid, 2,3-dihydroxy-, (2Z)- [ACD/Index Name]
2-Butenedioic acid, 2,3-dihydroxy-, (Z)-
Acide (2Z)-2,3-dihydroxy-2-butènedioïque [French] [ACD/IUPAC Name]
Dihydroxy - maleic acid
Dihydroxymaleic acid
Maleic acid, dihydroxy-

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

Density: 2.1±0.1 g/cm3
Boiling Point: 387.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 73.6±6.0 kJ/mol
Flash Point: 202.2±24.4 °C
Index of Refraction: 1.658
Molar Refractivity: 26.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.31
ACD/LogD (pH 5.5): -4.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 115 Å2
Polarizability: 10.5±0.5 10-24cm3
Surface Tension: 140.3±3.0 dyne/cm
Molar Volume: 72.0±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) =  -0.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.58E-009  (Modified Grain method)
    MP  (exp database):  155 dec deg C
    Subcooled liquid VP: 1.4E-007 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):  7.425e+005
       log Kow used: -0.69 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2960 mg/L (12 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1664e+005 mg/L
    Wat Sol (Exper. database match) =  2960.00
       Exper. Ref:  BEILSTEIN

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.727E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.69  (KowWin est)
  Log Kaw used:  -7.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.382
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1399
   Biowin2 (Non-Linear Model)     :   0.9882
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.9211  (days        )
   Biowin4 (Primary Survey Model) :   4.6641  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9562
   Biowin6 (MITI Non-Linear Model):   0.9261
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4752
 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):  1.87E-005 Pa (1.4E-007 mm Hg)
  Log Koa (Koawin est  ): 6.382
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.161 
       Octanol/air (Koa) model:  5.92E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.853 
       Mackay model           :  0.928 
       Octanol/air (Koa) model:  4.73E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.7950 E-12 cm3/molecule-sec
      Half-Life =     0.723 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.675 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.89 (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: -0.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.442E+005  hours   (1.434E+004 days)
    Half-Life from Model Lake : 3.755E+006  hours   (1.564E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.46            15.6         1000       
   Water     28.2            55.9         1000       
   Soil      70.3            112          1000       
   Sediment  0.0362          503          0          
     Persistence Time: 112 hr


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