ChemSpider 2D Image | ({2-[3,4-Bis(carboxymethoxy)phenyl]-5-hydroxy-4-oxo-4H-chromen-7-yl}oxy)acetic acid | C21H16O12

({2-[3,4-Bis(carboxymethoxy)phenyl]-5-hydroxy-4-oxo-4H-chromen-7-yl}oxy)acetic acid

  • Molecular FormulaC21H16O12
  • Average mass460.345 Da
  • Monoisotopic mass460.064178 Da
  • ChemSpider ID9617409

More details:

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

({2-[3,4-Bis(carboxymethoxy)phenyl]-5-hydroxy-4-oxo-4H-chromen-7-yl}oxy)acetic acid [ACD/IUPAC Name]
({2-[3,4-Bis(carboxymethoxy)phenyl]-5-hydroxy-4-oxo-4H-chromen-7-yl}oxy)essigsäure [German] [ACD/IUPAC Name]
Acetic acid, 2-[[2-[3,4-bis(carboxymethoxy)phenyl]-5-hydroxy-4-oxo-4H-1-benzopyran-7-yl]oxy]- [ACD/Index Name]
Acide ({2-[3,4-bis(carboxyméthoxy)phényl]-5-hydroxy-4-oxo-4H-chromén-7-yl}oxy)acétique [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 807.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 123.1±3.0 kJ/mol
Flash Point: 285.2±27.8 °C
Index of Refraction: 1.662
Molar Refractivity: 104.7±0.3 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 0.84
ACD/LogD (pH 5.5): -4.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 186 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 82.6±3.0 dyne/cm
Molar Volume: 283.1±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) =  0.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  712.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  312.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-018  (Modified Grain method)
    Subcooled liquid VP: 3.28E-015 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):  3011
       log Kow used: 0.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  104.56 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.943E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.71  (KowWin est)
  Log Kaw used:  -23.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.943
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3967
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0771  (weeks       )
   Biowin4 (Primary Survey Model) :   4.6662  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0445
   Biowin6 (MITI Non-Linear Model):   0.7631
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3246
 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):  4.37E-013 Pa (3.28E-015 mm Hg)
  Log Koa (Koawin est  ): 23.943
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.86E+006 
       Octanol/air (Koa) model:  2.15E+011 
   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 = 244.9341 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.524 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  4.478E+004
      Log Koc:  4.651 

 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: 0.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.785E+021  hours   (3.66E+020 days)
    Half-Life from Model Lake : 9.583E+022  hours   (3.993E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.18e-009       0.748        1000       
   Water     36.5            360          1000       
   Soil      63.4            720          1000       
   Sediment  0.07            3.24e+003    0          
     Persistence Time: 596 hr

Click to predict properties on the Chemicalize site


Advertisement