ChemSpider 2D Image | Methyl 3,5-dihydroxy-4-methoxybenzoate | C9H10O5

Methyl 3,5-dihydroxy-4-methoxybenzoate

  • Molecular FormulaC9H10O5
  • Average mass198.173 Da
  • Monoisotopic mass198.052826 Da
  • ChemSpider ID4477962

More details:






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

24093-81-0 [RN]
3,5-Dihydroxy-4-méthoxybenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3,5-dihydroxy-4-methoxy, methyl ester
Benzoic acid, 3,5-dihydroxy-4-methoxy-, methyl ester [ACD/Index Name]
Methyl 3,5-dihydroxy-4-methoxybenzoate [ACD/IUPAC Name]
Methyl-3,5-dihydroxy-4-methoxybenzoat [German] [ACD/IUPAC Name]
MFCD00017195 [MDL number]
(4'-O-methyl)methyl gallate
98%
Benzoic acid,3,5-dihydroxy-4-methoxy,methyl ester
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 400.4±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.7±3.0 kJ/mol
    Flash Point: 164.4±20.8 °C
    Index of Refraction: 1.568
    Molar Refractivity: 48.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.25
    ACD/LogD (pH 5.5): 1.24
    ACD/BCF (pH 5.5): 5.14
    ACD/KOC (pH 5.5): 112.39
    ACD/LogD (pH 7.4): 1.22
    ACD/BCF (pH 7.4): 4.87
    ACD/KOC (pH 7.4): 106.35
    Polar Surface Area: 76 Å2
    Polarizability: 19.2±0.5 10-24cm3
    Surface Tension: 52.5±3.0 dyne/cm
    Molar Volume: 148.2±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) =  0.69
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  328.31  (Adapted Stein & Brown method)
        Melting Pt (deg C):  119.77  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.9E-006  (Modified Grain method)
        Subcooled liquid VP: 4.26E-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):  1.145e+004
           log Kow used: 0.69 (estimated)
           no-melting pt equation used
         Water Sol (Exper. database match) =  5000 mg/L (20 deg C)
            Exper. Ref:  BEILSTEIN
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  15054 mg/L
        Wat Sol (Exper. database match) =  5000.00
           Exper. Ref:  BEILSTEIN
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
           Phenols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.22E-014  atm-m3/mole
       Group Method:   2.23E-013  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.116E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.69  (KowWin est)
      Log Kaw used:  -12.042  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.732
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1909
       Biowin2 (Non-Linear Model)     :   0.9998
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.9561  (weeks       )
       Biowin4 (Primary Survey Model) :   3.9473  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.8072
       Biowin6 (MITI Non-Linear Model):   0.8617
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.9974
     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):  0.00568 Pa (4.26E-005 mm Hg)
      Log Koa (Koawin est  ): 12.732
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000528 
           Octanol/air (Koa) model:  1.32 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0187 
           Mackay model           :  0.0405 
           Octanol/air (Koa) model:  0.991 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 110.3105 E-12 cm3/molecule-sec
          Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.164 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.0296 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  150.9
          Log Koc:  2.179 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.475E-001  L/mol-sec
      Kb Half-Life at pH 8:      54.385  days   
      Kb Half-Life at pH 7:       1.489  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: 0.69 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.23E-013 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 3.696E+009  hours   (1.54E+008 days)
        Half-Life from Model Lake : 4.032E+010  hours   (1.68E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.87  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.77  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       5.22e-006       2.33         1000       
       Water     36.6            360          1000       
       Soil      63.3            720          1000       
       Sediment  0.0701          3.24e+003    0          
         Persistence Time: 595 hr
    
    
    
    
                        

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