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ChemSpider 2D Image | Methyl 2,3,4-trihydroxybenzoate | C8H8O5

Methyl 2,3,4-trihydroxybenzoate

  • Molecular FormulaC8H8O5
  • Average mass184.146 Da
  • Monoisotopic mass184.037170 Da
  • ChemSpider ID4466966

More details:






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

2,3,4-Trihydroxybenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2,3,4-trihydroxy-, methyl ester [ACD/Index Name]
Methyl 2,3,4-trihydroxybenzoate [ACD/IUPAC Name]
Methyl-2,3,4-trihydroxybenzoat [German] [ACD/IUPAC Name]
56128-66-6 [RN]
c8h8o5
methyl2,3,4-trihydroxybenzoate
MFCD02149451 [MDL number]

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

A4118/0175599 [DBID]
ZINC04789096 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 370.6±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.2±3.0 kJ/mol
Flash Point: 155.4±20.0 °C
Index of Refraction: 1.631
Molar Refractivity: 43.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.88
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 11.18
ACD/KOC (pH 5.5): 195.71
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 8.60
ACD/KOC (pH 7.4): 150.65
Polar Surface Area: 87 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 72.0±3.0 dyne/cm
Molar Volume: 122.6±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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-006  (Modified Grain method)
    Subcooled liquid VP: 2.01E-005 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):  3445
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18582 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 :   4.92E-014  atm-m3/mole
   Group Method:   3.38E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.252E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -11.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.756
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1815
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1016  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9301  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7176
   Biowin6 (MITI Non-Linear Model):   0.7991
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9797
 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):  0.00268 Pa (2.01E-005 mm Hg)
  Log Koa (Koawin est  ): 13.756
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00112 
       Octanol/air (Koa) model:  14 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0389 
       Mackay model           :  0.0822 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.6288 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.014 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0605 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  350.4
      Log Koc:  2.545 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.193E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.840  years  
  Kb Half-Life at pH 7:      18.403  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.890 (BCF = 7.762)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  4.92E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.615E+010  hours   (6.729E+008 days)
    Half-Life from Model Lake : 1.762E+011  hours   (7.34E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  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       9.81e-007       2.03         1000       
   Water     22.2            360          1000       
   Soil      77.8            720          1000       
   Sediment  0.0836          3.24e+003    0          
     Persistence Time: 716 hr




                    

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