ChemSpider 2D Image | 2,2'-[(6-Oxo-6H-benzo[c]chromene-1,3-diyl)bis(oxy)]diacetic acid | C17H12O8

2,2'-[(6-Oxo-6H-benzo[c]chromene-1,3-diyl)bis(oxy)]diacetic acid

  • Molecular FormulaC17H12O8
  • Average mass344.272 Da
  • Monoisotopic mass344.053223 Da
  • ChemSpider ID617236

More details:

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

2,2'-[(6-Oxo-6H-benzo[c]chromen-1,3-diyl)bis(oxy)]diessigsäure [German] [ACD/IUPAC Name]
2,2'-[(6-Oxo-6H-benzo[c]chromene-1,3-diyl)bis(oxy)]diacetic acid [ACD/IUPAC Name]
Acetic acid, 2,2'-[(6-oxo-6H-dibenzo[b,d]pyran-1,3-diyl)bis(oxy)]bis- [ACD/Index Name]
Acide 2,2'-[(6-oxo-6H-benzo[c]chromène-1,3-diyl)bis(oxy)]diacétique [French] [ACD/IUPAC Name]
(3-Carboxymethoxy-6-oxo-6H-benzo[c]chromen-1-yloxy)-acetic acid
{[1-(CARBOXYMETHOXY)-6-OXOBENZO[C]CHROMEN-3-YL]OXY}ACETIC ACID
133540-71-3 [RN]
2,2'-((6-oxo-6H-benzo[c]chromene-1,3-diyl)bis(oxy))diacetic acid
2-[1-(carboxymethoxy)-6-oxobenzo[c]chromen-3-yl]oxyacetic acid
2-[3-(carboxymethoxy)-6-oxobenzo[c]chromenyloxy]acetic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 645.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 100.1±3.0 kJ/mol
    Flash Point: 241.9±25.0 °C
    Index of Refraction: 1.646
    Molar Refractivity: 81.3±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.67
    ACD/LogD (pH 5.5): -2.01
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.19
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 119 Å2
    Polarizability: 32.2±0.5 10-24cm3
    Surface Tension: 71.8±3.0 dyne/cm
    Molar Volume: 223.9±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) =  0.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.74E-013  (Modified Grain method)
    Subcooled liquid VP: 2.21E-010 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):  1124
       log Kow used: 0.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82.031 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.34E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.119E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.07  (KowWin est)
  Log Kaw used:  -14.751  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.821
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1670
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1915  (weeks       )
   Biowin4 (Primary Survey Model) :   4.5054  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9326
   Biowin6 (MITI Non-Linear Model):   0.8216
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2169
 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):  2.95E-008 Pa (2.21E-010 mm Hg)
  Log Koa (Koawin est  ): 14.821
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  102 
       Octanol/air (Koa) model:  163 
   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 = 187.4090 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.685 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  428.9
      Log Koc:  2.632 

 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: 0.07 (estimated)

 Volatilization from Water:
    Henry LC:  4.34E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.503E+013  hours   (1.043E+012 days)
    Half-Life from Model Lake : 2.731E+014  hours   (1.138E+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       6.91e-006       1.37         1000       
   Water     38.4            360          1000       
   Soil      61.5            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 583 hr

    Click to predict properties on the Chemicalize site


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