ChemSpider 2D Image | Aconitic acid | C6H6O6

Aconitic acid

  • Molecular FormulaC6H6O6
  • Average mass174.108 Da
  • Monoisotopic mass174.016434 Da
  • ChemSpider ID303

More details:






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

1-Propen-1,2,3-tricarbonsäure [German] [ACD/IUPAC Name]
1-Propene-1,2,3-tricarboxylic acid [ACD/IUPAC Name]
207-877-0 [EINECS]
3-Carboxyglutaconic acid
499-12-7 [RN]
Acide 1-propène-1,2,3-tricarboxylique [French] [ACD/IUPAC Name]
Aconitic acid [Wiki]
prop-1-ene-1,2,3-tricarboxylic acid
1,2,3-Propenetricarboxylic acid
More...

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

HSDB 635 [DBID]
AI3-14615 [DBID]
CCRIS 2507 [DBID]
CHEBI:22211 [DBID]
CPD-225 [DBID]
DivK1c_006475 [DBID]
KBio1_001419 [DBID]
KBio2_001857 [DBID]
KBio2_004425 [DBID]
KBio2_006993 [DBID]
More...

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

Density: 1.7±0.1 g/cm3
Boiling Point: 542.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 89.8±6.0 kJ/mol
Flash Point: 296.0±26.6 °C
Index of Refraction: 1.571
Molar Refractivity: 34.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.63
ACD/LogD (pH 5.5): -4.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 112 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 86.3±3.0 dyne/cm
Molar Volume: 104.9±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) =  -0.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.35E-007  (Modified Grain method)
    Subcooled liquid VP: 1.93E-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):  1.938e+005
       log Kow used: -0.14 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3.33e+005 mg/L (15 deg C)
        Exper. Ref:  BEILSTEIN
     Water Sol (Exper. database match) =  4e+005 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  333000.00
       Exper. Ref:  BEILSTEIN
    Wat Sol (Exper. database match) =  400000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.871E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.14  (KowWin est)
  Log Kaw used:  -15.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.050
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8827
   Biowin2 (Non-Linear Model)     :   0.9217
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.9082  (days        )
   Biowin4 (Primary Survey Model) :   4.7532  (hours       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7933
   Biowin6 (MITI Non-Linear Model):   0.7959
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3489
 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):  0.00257 Pa (1.93E-005 mm Hg)
  Log Koa (Koawin est  ): 15.050
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00117 
       Octanol/air (Koa) model:  275 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0404 
       Mackay model           :  0.0853 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.9058 E-12 cm3/molecule-sec
      Half-Life =     0.829 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.945 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): 0.0629 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  57.51
      Log Koc:  1.760 

 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: -0.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.89E+013  hours   (2.037E+012 days)
    Half-Life from Model Lake : 5.334E+014  hours   (2.223E+013 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       1.84e-009       10.9         1000       
   Water     26.7            55.9         1000       
   Soil      73.3            112          1000       
   Sediment  0.0344          503          0          
     Persistence Time: 123 hr




                    

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