ChemSpider 2D Image | 2,4-Diacetoxybenzoic acid | C11H10O6

2,4-Diacetoxybenzoic acid

  • Molecular FormulaC11H10O6
  • Average mass238.193 Da
  • Monoisotopic mass238.047745 Da
  • ChemSpider ID193977

More details:






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

2,4-Diacetoxybenzoesäure [German] [ACD/IUPAC Name]
2,4-Diacetoxybenzoic acid [ACD/IUPAC Name]
Acide 2,4-diacétoxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2,4-bis(acetyloxy)- [ACD/Index Name]
2,4-bis(acetyloxy)benzoic acid
2,4-Diacetoxy-benzoic acid
2,4-diacetyloxybenzoic acid
51-01-4 [RN]
MFCD02081832
β-Resorcylic acid, diacetate

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

AIDS018076 [DBID]
AIDS-018076 [DBID]
BIM-0002564.P001 [DBID]
CBMicro_002681 [DBID]
NSC10907 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 383.3±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 66.6±3.0 kJ/mol
    Flash Point: 149.1±18.6 °C
    Index of Refraction: 1.543
    Molar Refractivity: 55.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.77
    ACD/LogD (pH 5.5): -0.77
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.75
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 90 Å2
    Polarizability: 22.1±0.5 10-24cm3
    Surface Tension: 50.5±3.0 dyne/cm
    Molar Volume: 177.2±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) =  1.41
    
     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):  1732
           log Kow used: 1.41 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  16623 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.57E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.307E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.41  (KowWin est)
      Log Kaw used:  -9.193  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.603
          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  ): 10.603
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000179 
           Octanol/air (Koa) model:  0.00984 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00641 
           Mackay model           :  0.0141 
           Octanol/air (Koa) model:  0.44 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   1.3722 E-12 cm3/molecule-sec
          Half-Life =     7.795 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    93.534 Hrs
       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 :  1.554E+001  L/mol-sec
      Kb Half-Life at pH 8:      12.387  hours  
      Kb Half-Life at pH 7:       5.161  days   
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: 1.41 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.57E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.756E+007  hours   (2.398E+006 days)
        Half-Life from Model Lake : 6.279E+008  hours   (2.616E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.95  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.86  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       0.000336        187          1000       
       Water     30.3            360          1000       
       Soil      69.7            720          1000       
       Sediment  0.0688          3.24e+003    0          
         Persistence Time: 643 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement