ChemSpider 2D Image | 5-[3-(2-carboxy-4-oxo-chromen-6-yl)oxy-2-hydroxy-propoxy]-4-oxo-chromene-2-carboxylic acid | C23H16O11

5-[3-(2-carboxy-4-oxo-chromen-6-yl)oxy-2-hydroxy-propoxy]-4-oxo-chromene-2-carboxylic acid

  • Molecular FormulaC23H16O11
  • Average mass468.366 Da
  • Monoisotopic mass468.069275 Da
  • ChemSpider ID25758

More details:






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

4H-1-Benzopyran-2-carboxylic acid, 5-[3-[(2-carboxy-4-oxo-4H-1-benzopyran-6-yl)oxy]-2-hydroxypropoxy]-4-oxo- [ACD/Index Name]
5-[3-(2-carboxy-4-oxo-chromen-6-yl)oxy-2-hydroxy-propoxy]-4-oxo-chromene-2-carboxylic acid
5-{3-[(2-Carboxy-4-oxo-4H-chromen-6-yl)oxy]-2-hydroxypropoxy}-4-oxo-4H-chromen-2-carbonsäure [German] [ACD/IUPAC Name]
5-{3-[(2-Carboxy-4-oxo-4H-chromen-6-yl)oxy]-2-hydroxypropoxy}-4-oxo-4H-chromene-2-carboxylic acid [ACD/IUPAC Name]
Acide 5-{3-[(2-carboxy-4-oxo-4H-chromén-6-yl)oxy]-2-hydroxypropoxy}-4-oxo-4H-chromène-2-carboxylique [French] [ACD/IUPAC Name]
Alercom
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CROLOM
Cromolyn Nasal
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C06928 [DBID]
CHEBI:3922 [DBID]
PubChem Substance ID 329831176 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 751.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.9±3.0 kJ/mol
Flash Point: 263.5±26.4 °C
Index of Refraction: 1.681
Molar Refractivity: 109.2±0.3 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 2.11
ACD/LogD (pH 5.5): -3.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 166 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 83.0±3.0 dyne/cm
Molar Volume: 288.5±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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  705.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  308.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.11E-020  (Modified Grain method)
    Subcooled liquid VP: 6.21E-017 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):  433.9
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.653 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.838E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -25.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.598
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3700
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7759  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3366  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9684
   Biowin6 (MITI Non-Linear Model):   0.6840
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4372
 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):  8.28E-015 Pa (6.21E-017 mm Hg)
  Log Koa (Koawin est  ): 26.598
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.62E+008 
       Octanol/air (Koa) model:  9.73E+013 
   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 = 241.4971 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.531 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.750000 E-17 cm3/molecule-sec
      Half-Life =     0.655 Days (at 7E11 mol/cm3)
      Half-Life =     15.717 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    :  157.5
      Log Koc:  2.197 

 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: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.786E+023  hours   (2.411E+022 days)
    Half-Life from Model Lake : 6.312E+024  hours   (2.63E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       1.56e-009       0.996        1000       
   Water     28.5            360          1000       
   Soil      71.5            720          1000       
   Sediment  0.0695          3.24e+003    0          
     Persistence Time: 658 hr




                    

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