ChemSpider 2D Image | 4-Maleylacetoacetic acid | C8H8O6

4-Maleylacetoacetic acid

  • Molecular FormulaC8H8O6
  • Average mass200.145 Da
  • Monoisotopic mass200.032089 Da
  • ChemSpider ID4444078
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z)-4,6-Dioxo-2-octendisäure [German] [ACD/IUPAC Name]
(2Z)-4,6-Dioxo-2-octenedioic acid [ACD/IUPAC Name]
(2Z)-4,6-dioxooct-2-enedioic acid
2-Octenedioic acid, 4,6-dioxo-, (2Z)- [ACD/Index Name]
4-Maleylacetoacetic acid [Wiki]
Acide (2Z)-4,6-dioxo-2-octènedioïque [French] [ACD/IUPAC Name]
4-maleylacetoacetate
4-マレイルアセト酢酸 [Japanese]
Maleylacetoacetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C01036 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 478.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 81.3±6.0 kJ/mol
Flash Point: 257.1±23.8 °C
Index of Refraction: 1.527
Molar Refractivity: 42.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.01
ACD/LogD (pH 5.5): -4.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 109 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 65.3±3.0 dyne/cm
Molar Volume: 137.7±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) =  -0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.92E-007  (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):  2.563e+005
       log Kow used: -0.44 (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:
       Diketones-acid
       Vinyl/Allyl Ketones-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.12E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.166E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.44  (KowWin est)
  Log Kaw used:  -16.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8113
   Biowin2 (Non-Linear Model)     :   0.6334
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4411  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2857  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8257
   Biowin6 (MITI Non-Linear Model):   0.8320
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3308
 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  ): 16.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00122 
       Octanol/air (Koa) model:  3.56E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0423 
       Mackay model           :  0.0891 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.8567 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  22.2507 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    6.464 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    5.768 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.087500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
   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    :  10
      Log Koc:  1.000 

 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: -0.44 (estimated)

 Volatilization from Water:
    Henry LC:  6.12E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.353E+015  hours   (5.639E+013 days)
    Half-Life from Model Lake : 1.476E+016  hours   (6.152E+014 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       2.27e-011       12.4         1000       
   Water     34.3            208          1000       
   Soil      65.6            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 388 hr




                    

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