ChemSpider 2D Image | Methyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoate | C16H16O6

Methyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoate

  • Molecular FormulaC16H16O6
  • Average mass304.295 Da
  • Monoisotopic mass304.094696 Da
  • ChemSpider ID9954468

More details:

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

4-(2,3-Dihydroxy-5-méthylphénoxy)-2-hydroxy-6-méthylbenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methyl-, methyl ester [ACD/Index Name]
Methyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoate [ACD/IUPAC Name]
Methyl-4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoat [German] [ACD/IUPAC Name]
700870-56-0 [RN]
Methyl Gerfelin
MGI

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

Density: 1.3±0.1 g/cm3
Boiling Point: 436.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.0±3.0 kJ/mol
Flash Point: 158.2±22.2 °C
Index of Refraction: 1.625
Molar Refractivity: 79.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 440.53
ACD/KOC (pH 5.5): 2717.04
ACD/LogD (pH 7.4): 3.76
ACD/BCF (pH 7.4): 422.19
ACD/KOC (pH 7.4): 2603.88
Polar Surface Area: 96 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 58.2±3.0 dyne/cm
Molar Volume: 225.8±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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-010  (Modified Grain method)
    Subcooled liquid VP: 8.62E-009 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):  18.49
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.438 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 :   1.31E-015  atm-m3/mole
   Group Method:   2.03E-018  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.140E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -13.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.221
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3655
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6282  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6968  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6547
   Biowin6 (MITI Non-Linear Model):   0.5223
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2233
 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):  1.15E-006 Pa (8.62E-009 mm Hg)
  Log Koa (Koawin est  ): 17.221
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.61 
       Octanol/air (Koa) model:  4.08E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.9096 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.457E+004
      Log Koc:  4.163 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.458E-002  L/mol-sec
  Kb Half-Life at pH 8:     231.997  days   
  Kb Half-Life at pH 7:       6.352  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.345 (BCF = 221.3)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.796E+011  hours   (3.248E+010 days)
    Half-Life from Model Lake : 8.505E+012  hours   (3.544E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              27.83  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.53  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       1.27e-006       1.28         1000       
   Water     11              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  2.31            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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