ChemSpider 2D Image | (1E,3Z)-1,3-Butadiene-1,2,4-tricarboxylic acid | C7H6O6

(1E,3Z)-1,3-Butadiene-1,2,4-tricarboxylic acid

  • Molecular FormulaC7H6O6
  • Average mass186.119 Da
  • Monoisotopic mass186.016434 Da
  • ChemSpider ID4444085
  • Double-bond stereo - Double-bond stereo


More details:






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

(1E,3Z)-1,3-Butadien-1,2,4-tricarbonsäure [German] [ACD/IUPAC Name]
(1E,3Z)-1,3-Butadiene-1,2,4-tricarboxylic acid [ACD/IUPAC Name]
1,3-Butadiene-1,2,4-tricarboxylic acid, (1E,3Z)- [ACD/Index Name]
Acide (1E,3Z)-1,3-butadiène-1,2,4-tricarboxylique [French] [ACD/IUPAC Name]
(1E,3Z)-buta-1,3-diene-1,2,4-tricarboxylic acid
1116-26-3 [RN]
3-carboxy-cis,cis-muconate
3-carboxy-cis,cis-muconic acid
3-カルボキシ-cis,cis-ムコン酸 [Japanese]
cis,cis-butadiene-1,2,4-tricarboxylate
More...

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

C01163 [DBID]
CHEBI:15749 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 423.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 74.3±6.0 kJ/mol
Flash Point: 223.8±22.4 °C
Index of Refraction: 1.596
Molar Refractivity: 39.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.47
ACD/LogD (pH 5.5): -4.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 112 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 82.6±3.0 dyne/cm
Molar Volume: 115.0±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) =  0.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-007  (Modified Grain method)
    Subcooled liquid VP: 8.29E-006 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):  9.844e+004
       log Kow used: 0.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8479e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.99E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.289E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.13  (KowWin est)
  Log Kaw used:  -15.486  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.616
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8770
   Biowin2 (Non-Linear Model)     :   0.9085
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.8817  (days        )
   Biowin4 (Primary Survey Model) :   4.7359  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7205
   Biowin6 (MITI Non-Linear Model):   0.6552
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1758
 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):  0.00111 Pa (8.29E-006 mm Hg)
  Log Koa (Koawin est  ): 15.616
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00271 
       Octanol/air (Koa) model:  1.01E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0893 
       Mackay model           :  0.178 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.7062 E-12 cm3/molecule-sec
      Half-Life =     1.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.224 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 Hrs
   Fraction sorbed to airborne particulates (phi): 0.134 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  106.1
      Log Koc:  2.026 

 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: 0.13 (estimated)

 Volatilization from Water:
    Henry LC:  7.99E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.997E+013  hours   (4.165E+012 days)
    Half-Life from Model Lake : 1.091E+015  hours   (4.544E+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       9.93e-010       14.9         1000       
   Water     26.6            55.9         1000       
   Soil      73.4            112          1000       
   Sediment  0.0344          503          0          
     Persistence Time: 123 hr




                    

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