ChemSpider 2D Image | 2-chloro-cis,cis-muconic acid | C6H5ClO4

2-chloro-cis,cis-muconic acid

  • Molecular FormulaC6H5ClO4
  • Average mass176.555 Da
  • Monoisotopic mass175.987640 Da
  • ChemSpider ID4444214

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,4Z)-2-Chlor-2,4-hexadiendisäure [German] [ACD/IUPAC Name]
(2E,4Z)-2-Chloro-2,4-hexadienedioic acid [ACD/IUPAC Name]
2,4-Hexadienedioic acid, 2-chloro-, (2E,4Z)- [ACD/Index Name]
2-chloro-cis,cis-muconic acid
Acide (2E,4Z)-2-chloro-2,4-hexadiènedioïque [French] [ACD/IUPAC Name]
(2E,4Z)-2-chlorohexa-2,4-dienedioic acid
1724076 [Beilstein]
2,4-Hexadienedioic acid, 2(or 3)-chloro-, (E,Z)-
2-chloro-cis,cis-muconate
34521-13-6 [RN]

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

C03572 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 329.3±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 62.9±6.0 kJ/mol
    Flash Point: 153.0±23.7 °C
    Index of Refraction: 1.569
    Molar Refractivity: 37.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.06
    ACD/LogD (pH 5.5): -4.05
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.39
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 75 Å2
    Polarizability: 15.0±0.5 10-24cm3
    Surface Tension: 62.1±3.0 dyne/cm
    Molar Volume: 115.2±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) =  0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.02E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000305 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):  8.03e+004
       log Kow used: 0.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24003 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.163E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.29  (KowWin est)
  Log Kaw used:  -10.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.589
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6975
   Biowin2 (Non-Linear Model)     :   0.4838
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3650  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2635  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5689
   Biowin6 (MITI Non-Linear Model):   0.2982
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9744
 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):  0.0407 Pa (0.000305 mm Hg)
  Log Koa (Koawin est  ): 10.589
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.38E-005 
       Octanol/air (Koa) model:  0.00953 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00266 
       Mackay model           :  0.00587 
       Octanol/air (Koa) model:  0.433 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.9277 E-12 cm3/molecule-sec
      Half-Life =     1.804 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.653 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.115830 E-17 cm3/molecule-sec
      Half-Life =     9.894 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00426 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.51
      Log Koc:  1.550 

 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: 0.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.325E+008  hours   (2.635E+007 days)
    Half-Life from Model Lake :   6.9E+009  hours   (2.875E+008 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       4.31e-005       36.6         1000       
   Water     33.7            208          1000       
   Soil      66.3            416          1000       
   Sediment  0.0593          1.87e+003    0          
     Persistence Time: 390 hr

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