ChemSpider 2D Image | 2,2'-{(2-Oxo-1,3-cyclohexanediylidene)bis[(E)methylylidene(2-methoxy-4,1-phenylene)oxy]}diacetic acid | C26H26O9

2,2'-{(2-Oxo-1,3-cyclohexanediylidene)bis[(E)methylylidene(2-methoxy-4,1-phenylene)oxy]}diacetic acid

  • Molecular FormulaC26H26O9
  • Average mass482.479 Da
  • Monoisotopic mass482.157684 Da
  • ChemSpider ID5006860
  • Double-bond stereo - Double-bond stereo


More details:






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

2,2'-{(2-Oxo-1,3-cyclohexandiyliden)bis[(E)methylyliden(2-methoxy-4,1-phenylen)oxy]}diessigsäure [German] [ACD/IUPAC Name]
2,2'-{(2-Oxo-1,3-cyclohexanediylidene)bis[(E)methylylidene(2-methoxy-4,1-phenylene)oxy]}diacetic acid [ACD/IUPAC Name]
Acetic acid, 2,2'-[(2-oxo-1,3-cyclohexanediylidene)bis[(E)methylidyne(2-methoxy-4,1-phenylene)oxy]]bis- [ACD/Index Name]
Acide 2,2'-{(2-oxo-1,3-cyclohexanediylidène)bis[(E)méthylylidène(2-méthoxy-4,1-phénylène)oxy]}diacétique [French] [ACD/IUPAC Name]
{4-[3-(4-Carboxymethoxy-3-methoxy-benzylidene)-2-oxo-cyclohexylidenemethyl]-2-methoxy-phenoxy}-acetic acid
2,2'-{(2-oxocyclohexane-1,3-diylidene)bis[(E)methylylidene(2-methoxybenzene-4,1-diyl)oxy]}diacetic acid
2-{4-[(3-{[4-(carboxymethoxy)-3-methoxyphenyl]methylene}-2-oxocyclohexylidene)methyl]-2-methoxyphenoxy}acetic acid

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

Density: 1.4±0.1 g/cm3
Boiling Point: 746.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.3±3.0 kJ/mol
Flash Point: 252.7±26.4 °C
Index of Refraction: 1.638
Molar Refractivity: 128.2±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.08
ACD/LogD (pH 5.5): -1.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 129 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 61.8±3.0 dyne/cm
Molar Volume: 356.8±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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  667.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-015  (Modified Grain method)
    Subcooled liquid VP: 1.24E-012 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):  11.23
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.059266 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.801E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -19.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.968
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1977
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6072  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.2090  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7582
   Biowin6 (MITI Non-Linear Model):   0.3487
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3430
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.65E-010 Pa (1.24E-012 mm Hg)
  Log Koa (Koawin est  ): 21.968
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81E+004 
       Octanol/air (Koa) model:  2.28E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.7620 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.159 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    27.299999 E-17 cm3/molecule-sec
      Half-Life =     0.042 Days (at 7E11 mol/cm3)
      Half-Life =      1.007 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.865E+005
      Log Koc:  5.271 

 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: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.526E+017  hours   (3.969E+016 days)
    Half-Life from Model Lake : 1.039E+019  hours   (4.33E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               3.86  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.75  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       1.65e-008       0.702        1000       
   Water     14.3            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  0.176           8.1e+003     0          
     Persistence Time: 1.72e+003 hr




                    

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