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ChemSpider 2D Image | 6-{[(3-Formyl-2,4-dihydroxy-6-methylbenzoyl)oxy]methyl}-2,4-dihydroxy-3-methylbenzoic acid | C18H16O9

6-{[(3-Formyl-2,4-dihydroxy-6-methylbenzoyl)oxy]methyl}-2,4-dihydroxy-3-methylbenzoic acid

  • Molecular FormulaC18H16O9
  • Average mass376.314 Da
  • Monoisotopic mass376.079437 Da
  • ChemSpider ID10294251

More details:

Date of deprecation: 11:06, Feb 21, 2014
Reason for deprecation: Deprecate record: there are no supporting data sources.

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

Density: 1.6±0.0 g/cm3
Boiling Point: 594.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 93.1±0.0 kJ/mol
Flash Point: 214.6±0.0 °C
Index of Refraction: 1.712
Molar Refractivity: 93.4±0.0 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 5.10
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 3.45
ACD/KOC (pH 5.5): 11.04
ACD/LogD (pH 7.4): 0.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 162 Å2
Polarizability: 37.0±0.0 10-24cm3
Surface Tension: 86.2±0.0 dyne/cm
Molar Volume: 238.5±0.0 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) =  5.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-015  (Modified Grain method)
    Subcooled liquid VP: 3.97E-013 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):  0.5777
       log Kow used: 5.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013459 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes-acid
       Esters-acid
       Phenols-acid
       Salicylic Acid-acid
       Salicylates-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.00E-020  atm-m3/mole
   Group Method:   2.74E-030  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.657E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.21  (KowWin est)
  Log Kaw used:  -17.786  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.996
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.7766
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6938  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7598  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0252
   Biowin6 (MITI Non-Linear Model):   0.8787
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7772
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.29E-011 Pa (3.97E-013 mm Hg)
  Log Koa (Koawin est  ): 22.996
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.67E+004 
       Octanol/air (Koa) model:  2.43E+010 
   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 = 219.7244 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.584 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1148
      Log Koc:  3.060 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.148E-001  L/mol-sec
  Kb Half-Life at pH 8:      69.885  days   
  Kb Half-Life at pH 7:       1.913  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.750 (BCF = 5.623)
       log Kow used: 5.21 (estimated)

 Volatilization from Water:
    Henry LC:  4E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.839E+016  hours   (1.183E+015 days)
    Half-Life from Model Lake : 3.098E+017  hours   (1.291E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              83.33  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.62  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       9.05e-007       1.17         1000       
   Water     7.05            900          1000       
   Soil      67.8            1.8e+003     1000       
   Sediment  25.2            8.1e+003     0          
     Persistence Time: 2.43e+003 hr

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