ChemSpider 2D Image | Methyl 3,5-diacetoxy-4-methoxybenzoate | C13H14O7

Methyl 3,5-diacetoxy-4-methoxybenzoate

  • Molecular FormulaC13H14O7
  • Average mass282.246 Da
  • Monoisotopic mass282.073944 Da
  • ChemSpider ID9077314

More details:

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

3,5-Diacétoxy-4-méthoxybenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3,5-bis(acetyloxy)-4-methoxy-, methyl ester [ACD/Index Name]
Methyl 3,5-diacetoxy-4-methoxybenzoate [ACD/IUPAC Name]
Methyl-3,5-diacetoxy-4-methoxybenzoat [German] [ACD/IUPAC Name]
13089-97-9 [RN]
2-Methoxy-5-(methoxycarbonyl)-1,3-phenylene diacetate
methyl 3,5-diacetoxy-4-methoxy benzoate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 367.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.4±3.0 kJ/mol
Flash Point: 161.2±27.9 °C
Index of Refraction: 1.507
Molar Refractivity: 67.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.26
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 10.08
ACD/KOC (pH 5.5): 181.88
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 10.08
ACD/KOC (pH 7.4): 181.88
Polar Surface Area: 88 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 226.6±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000109  (Modified Grain method)
    Subcooled liquid VP: 0.000211 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):  467.1
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4298.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.666E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -7.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.696
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2676
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9379  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2045  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1170
   Biowin6 (MITI Non-Linear Model):   0.9663
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0205
 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):  0.0281 Pa (0.000211 mm Hg)
  Log Koa (Koawin est  ): 9.696
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000107 
       Octanol/air (Koa) model:  0.00122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00384 
       Mackay model           :  0.00846 
       Octanol/air (Koa) model:  0.0889 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.5283 E-12 cm3/molecule-sec
      Half-Life =     6.999 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    83.983 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00615 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  224.8
      Log Koc:  2.352 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.165E+001  L/mol-sec
  Kb Half-Life at pH 8:      16.529  hours  
  Kb Half-Life at pH 7:       6.887  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.673 (BCF = 4.706)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.312E+006  hours   (1.38E+005 days)
    Half-Life from Model Lake : 3.613E+007  hours   (1.505E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       0.00594         168          1000       
   Water     25.5            360          1000       
   Soil      74.5            720          1000       
   Sediment  0.0729          3.24e+003    0          
     Persistence Time: 684 hr

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