ChemSpider 2D Image | 3,5-Bis(methoxycarbonyl)benzoic acid | C11H10O6

3,5-Bis(methoxycarbonyl)benzoic acid

  • Molecular FormulaC11H10O6
  • Average mass238.193 Da
  • Monoisotopic mass238.047745 Da
  • ChemSpider ID16031489

More details:






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

1,3,5-Benzenetricarboxylic acid, 1,3-dimethyl ester [ACD/Index Name]
3,5-Bis(methoxycarbonyl)benzoesäure [German] [ACD/IUPAC Name]
3,5-Bis(methoxycarbonyl)benzoic acid [ACD/IUPAC Name]
38588-64-6 [RN]
Acide 3,5-bis(méthoxycarbonyl)benzoïque [French] [ACD/IUPAC Name]
[38588-64-6] [RN]
1,3,5-BENZENETRICARBOXYLIC ACID DIMETHYL ESTER
1,3,5-Benzenetricarboxylicacid, 1,3-dimethyl ester
3,5-bis(methoxycarbonyl)benzoicacid
DS-7294
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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: 415.0±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 70.4±3.0 kJ/mol
    Flash Point: 163.4±19.4 °C
    Index of Refraction: 1.551
    Molar Refractivity: 56.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.04
    ACD/LogD (pH 5.5): -0.07
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.65
    ACD/LogD (pH 7.4): -1.14
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 90 Å2
    Polarizability: 22.5±0.5 10-24cm3
    Surface Tension: 52.8±3.0 dyne/cm
    Molar Volume: 177.7±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) =  1.54
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  350.92  (Adapted Stein & Brown method)
        Melting Pt (deg C):  99.26  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.38E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000126 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):  1317
           log Kow used: 1.54 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  6518.1 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.50E-012  atm-m3/mole
       Group Method:   5.23E-013  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  5.664E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.54  (KowWin est)
      Log Kaw used:  -9.735  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.275
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1594
       Biowin2 (Non-Linear Model)     :   1.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.0411  (weeks       )
       Biowin4 (Primary Survey Model) :   3.9697  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   1.0934
       Biowin6 (MITI Non-Linear Model):   0.9673
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.9999
     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):  0.0168 Pa (0.000126 mm Hg)
      Log Koa (Koawin est  ): 11.275
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000179 
           Octanol/air (Koa) model:  0.0462 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00641 
           Mackay model           :  0.0141 
           Octanol/air (Koa) model:  0.787 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   0.9812 E-12 cm3/molecule-sec
          Half-Life =    10.901 Days (12-hr day; 1.5E6 OH/cm3)
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0102 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  10
          Log Koc:  1.000 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.238E+000  L/mol-sec
      Kb Half-Life at pH 8:       6.482  days   
      Kb Half-Life at pH 7:      64.817  days   
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: 1.54 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.23E-013 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 1.728E+009  hours   (7.199E+007 days)
        Half-Life from Model Lake : 1.885E+010  hours   (7.853E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.99  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.89  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       1.09e-005       262          1000       
       Water     28.6            360          1000       
       Soil      71.3            720          1000       
       Sediment  0.0694          3.24e+003    0          
         Persistence Time: 656 hr
    
    
    
    
                        

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