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ChemSpider 2D Image | Itaconic acid | C5H6O4

Itaconic acid

  • Molecular FormulaC5H6O4
  • Average mass130.099 Da
  • Monoisotopic mass130.026611 Da
  • ChemSpider ID789

More details:



Featured data source



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

202-599-6 [EINECS]
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Acide 2-méthylènesuccinique [French] [ACD/IUPAC Name]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 381.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 69.1±6.0 kJ/mol
Flash Point: 198.7±19.7 °C
Index of Refraction: 1.498
Molar Refractivity: 27.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.38
ACD/LogD (pH 5.5): -2.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 11.1±0.5 10-24cm3
Surface Tension: 55.5±3.0 dyne/cm
Molar Volume: 95.2±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) =  -0.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.96E-005  (Modified Grain method)
    MP  (exp database):  175 deg C
    Subcooled liquid VP: 0.00322 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):  4.481e+005
       log Kow used: -0.34 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  7.68e+004 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2503e+005 mg/L
    Wat Sol (Exper. database match) =  76800.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.37E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.423E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.34  (KowWin est)
  Log Kaw used:  -9.861  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.521
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8310
   Biowin2 (Non-Linear Model)     :   0.9204
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6409  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4312  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7492
   Biowin6 (MITI Non-Linear Model):   0.8213
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0886
 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):  0.429 Pa (0.00322 mm Hg)
  Log Koa (Koawin est  ): 9.521
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.99E-006 
       Octanol/air (Koa) model:  0.000815 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000252 
       Mackay model           :  0.000559 
       Octanol/air (Koa) model:  0.0612 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.7305 E-12 cm3/molecule-sec
      Half-Life =     0.542 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.505 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000406 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.44
      Log Koc:  1.019 

 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: -0.34 (estimated)

 Volatilization from Water:
    Henry LC:  3.37E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.982E+008  hours   (8.257E+006 days)
    Half-Life from Model Lake : 2.162E+009  hours   (9.007E+007 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       0.000119        8.46         1000       
   Water     34.3            208          1000       
   Soil      65.7            416          1000       
   Sediment  0.0595          1.87e+003    0          
     Persistence Time: 388 hr




                    

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