ChemSpider 2D Image | 2-Hydroxy-5-methoxy-3-(methoxycarbonyl)phenyl 6,8-dihydroxy-3-methyl-1-oxo-1H-isochromene-7-carboxylate | C20H16O10

2-Hydroxy-5-methoxy-3-(methoxycarbonyl)phenyl 6,8-dihydroxy-3-methyl-1-oxo-1H-isochromene-7-carboxylate

  • Molecular FormulaC20H16O10
  • Average mass416.335 Da
  • Monoisotopic mass416.074341 Da
  • ChemSpider ID8154868

More details:

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

1H-2-Benzopyran-7-carboxylic acid, 6,8-dihydroxy-3-methyl-1-oxo-, 2-hydroxy-5-methoxy-3-(methoxycarbonyl)phenyl ester [ACD/Index Name]
2-Hydroxy-5-methoxy-3-(methoxycarbonyl)phenyl 6,8-dihydroxy-3-methyl-1-oxo-1H-isochromene-7-carboxylate [ACD/IUPAC Name]
2-Hydroxy-5-methoxy-3-(methoxycarbonyl)phenyl-6,8-dihydroxy-3-methyl-1-oxo-1H-isochromen-7-carboxylat [German] [ACD/IUPAC Name]
6,8-Dihydroxy-3-méthyl-1-oxo-1H-isochromène-7-carboxylate de 2-hydroxy-5-méthoxy-3-(méthoxycarbonyl)phényle [French] [ACD/IUPAC Name]
cercophorin B
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL460338/

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

Density: 1.5±0.1 g/cm3
Boiling Point: 600.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.7±3.0 kJ/mol
Flash Point: 212.8±25.0 °C
Index of Refraction: 1.647
Molar Refractivity: 100.2±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 5.06
ACD/LogD (pH 5.5): 3.60
ACD/BCF (pH 5.5): 165.86
ACD/KOC (pH 5.5): 621.27
ACD/LogD (pH 7.4): 0.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.28
Polar Surface Area: 149 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 66.7±3.0 dyne/cm
Molar Volume: 275.7±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.37E-015  (Modified Grain method)
    Subcooled liquid VP: 1.1E-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):  1.822
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5022 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Phenols
       Salicylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.013E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -11.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.552
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5512
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8108  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1301  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9247
   Biowin6 (MITI Non-Linear Model):   0.7465
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1733
 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):  1.47E-010 Pa (1.1E-012 mm Hg)
  Log Koa (Koawin est  ): 15.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E+004 
       Octanol/air (Koa) model:  875 
   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 = 288.5032 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.693 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 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    :  7.898E+004
      Log Koc:  4.897 

 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 = 2.640 (BCF = 436.1)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.964E+009  hours   (3.318E+008 days)
    Half-Life from Model Lake : 8.688E+010  hours   (3.62E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       0.0568          0.617        1000       
   Water     22.5            360          1000       
   Soil      71.5            720          1000       
   Sediment  6.03            3.24e+003    0          
     Persistence Time: 499 hr

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