ChemSpider 2D Image | 3,5-Dihydroxy-2-(2-methoxy-2-oxoethyl)phenyl 3,4-dihydroxybenzoate | C16H14O8

3,5-Dihydroxy-2-(2-methoxy-2-oxoethyl)phenyl 3,4-dihydroxybenzoate

  • Molecular FormulaC16H14O8
  • Average mass334.278 Da
  • Monoisotopic mass334.068878 Da
  • ChemSpider ID17241857

More details:

Featured data source
Natural Product Updates

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

3,4-Dihydroxybenzoate de 3,5-dihydroxy-2-(2-méthoxy-2-oxoéthyl)phényle [French] [ACD/IUPAC Name]
3,5-Dihydroxy-2-(2-methoxy-2-oxoethyl)phenyl 3,4-dihydroxybenzoate [ACD/IUPAC Name]
3,5-Dihydroxy-2-(2-methoxy-2-oxoethyl)phenyl-3,4-dihydroxybenzoat [German] [ACD/IUPAC Name]
Benzeneacetic acid, 2-[(3,4-dihydroxybenzoyl)oxy]-4,6-dihydroxy-, methyl ester [ACD/Index Name]
[3,5-dihydroxy-2-(2-methoxy-2-oxoethyl)phenyl] 3,4-dihydroxybenzoate
911315-93-0 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL495849/
jaboticabin

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

Density: 1.5±0.1 g/cm3
Boiling Point: 641.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.1±3.0 kJ/mol
Flash Point: 239.9±25.0 °C
Index of Refraction: 1.664
Molar Refractivity: 81.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.65
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 15.28
ACD/KOC (pH 5.5): 244.27
ACD/LogD (pH 7.4): 1.55
ACD/BCF (pH 7.4): 7.51
ACD/KOC (pH 7.4): 120.06
Polar Surface Area: 134 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 75.1±3.0 dyne/cm
Molar Volume: 219.4±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) =  1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-011  (Modified Grain method)
    Subcooled liquid VP: 9.97E-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):  2701
       log Kow used: 1.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  86.957 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.95E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.824E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (KowWin est)
  Log Kaw used:  -21.792  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.002
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4547
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8915  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9136  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6478
   Biowin6 (MITI Non-Linear Model):   0.5540
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8242
 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):  1.33E-007 Pa (9.97E-010 mm Hg)
  Log Koa (Koawin est  ): 23.002
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.6 
       Octanol/air (Koa) model:  2.47E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.0671 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.048E+004
      Log Koc:  4.020 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.719E-001  L/mol-sec
  Kb Half-Life at pH 8:      16.998  days   
  Kb Half-Life at pH 7:     169.979  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.233 (BCF = 1.711)
       log Kow used: 1.21 (estimated)

 Volatilization from Water:
    Henry LC:  3.95E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.71E+020  hours   (1.129E+019 days)
    Half-Life from Model Lake : 2.956E+021  hours   (1.232E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       1.05e-013       1.28         1000       
   Water     32.6            360          1000       
   Soil      67.3            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 624 hr

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