ChemSpider 2D Image | Trimethyl 2,4-dihydroxy-6-methyl-1,3,5-benzenetricarboxylate | C13H14O8

Trimethyl 2,4-dihydroxy-6-methyl-1,3,5-benzenetricarboxylate

  • Molecular FormulaC13H14O8
  • Average mass298.246 Da
  • Monoisotopic mass298.068878 Da
  • ChemSpider ID222030

More details:

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

1,3,5-Benzenetricarboxylic acid, 2,4-dihydroxy-6-methyl-, trimethyl ester [ACD/Index Name]
2,4-Dihydroxy-6-méthyl-1,3,5-benzènetricarboxylate de triméthyle [French] [ACD/IUPAC Name]
Trimethyl 2,4-dihydroxy-6-methyl-1,3,5-benzenetricarboxylate [ACD/IUPAC Name]
Trimethyl-2,4-dihydroxy-6-methyl-1,3,5-benzoltricarboxylat [German] [ACD/IUPAC Name]

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

NSC76179 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 355.4±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.4±3.0 kJ/mol
Flash Point: 125.6±20.0 °C
Index of Refraction: 1.562
Molar Refractivity: 70.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.89
ACD/LogD (pH 5.5): 4.93
ACD/BCF (pH 5.5): 3260.91
ACD/KOC (pH 5.5): 11360.12
ACD/LogD (pH 7.4): 4.70
ACD/BCF (pH 7.4): 1936.02
ACD/KOC (pH 7.4): 6744.54
Polar Surface Area: 119 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 55.2±3.0 dyne/cm
Molar Volume: 216.2±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-008  (Modified Grain method)
    Subcooled liquid VP: 4.65E-007 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):  478.6
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32185 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 :   2.73E-011  atm-m3/mole
   Group Method:   3.38E-018  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.968E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -8.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.292
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4144
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9986  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1152  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0272
   Biowin6 (MITI Non-Linear Model):   0.9306
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9026
 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):  6.2E-005 Pa (4.65E-007 mm Hg)
  Log Koa (Koawin est  ): 11.292
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0484 
       Octanol/air (Koa) model:  0.0481 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.636 
       Mackay model           :  0.795 
       Octanol/air (Koa) model:  0.794 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.3839 E-12 cm3/molecule-sec
      Half-Life =     0.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.547 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.715 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1667
      Log Koc:  3.222 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.684E-001  L/mol-sec
  Kb Half-Life at pH 8:      21.778  days   
  Kb Half-Life at pH 7:     217.775  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.103 (BCF = 12.67)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.704E+007  hours   (1.543E+006 days)
    Half-Life from Model Lake :  4.04E+008  hours   (1.684E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       0.00155         5.1          1000       
   Water     19.7            360          1000       
   Soil      80.2            720          1000       
   Sediment  0.107           3.24e+003    0          
     Persistence Time: 740 hr

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