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
Benzoic acid,3,5-dihydroxy-4-methoxy,methyl ester
BENZOIC ACID-3,5-DIHYDROXY-4-METHOXY METHYL ESTER
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

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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