ChemSpider 2D Image | 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoic acid | C16H12O5

2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoic acid

  • Molecular FormulaC16H12O5
  • Average mass284.263 Da
  • Monoisotopic mass284.068481 Da
  • ChemSpider ID1767932

More details:






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

2-(2,3-Dihydro-1,4-benzodioxin-6-ylcarbonyl)benzoesäure [German] [ACD/IUPAC Name]
2-(2,3-Dihydro-1,4-benzodioxin-6-ylcarbonyl)benzoic acid [ACD/IUPAC Name]
2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoic acid
2-(2,3-Dihydro-benzo[1,4]dioxine-6-carbonyl)-benzoic acid
568555-82-8 [RN]
Acide 2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[(2,3-dihydro-1,4-benzodioxin-6-yl)carbonyl]- [ACD/Index Name]
2-(2,3-Dihydrobenzo[b][1,4]dioxine-6-carbonyl)benzoic acid
2-(2H,3H-benzo[3,4-e]1,4-dioxan-6-ylcarbonyl)benzoic acid
2-[3,4-(Ethylenedioxy)benzoyl]benzoic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 528.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.6±3.0 kJ/mol
    Flash Point: 202.5±23.6 °C
    Index of Refraction: 1.624
    Molar Refractivity: 73.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.36
    ACD/LogD (pH 5.5): 0.49
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.61
    ACD/LogD (pH 7.4): -0.46
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 73 Å2
    Polarizability: 29.2±0.5 10-24cm3
    Surface Tension: 61.2±3.0 dyne/cm
    Molar Volume: 209.0±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) =  2.74
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  446.43  (Adapted Stein & Brown method)
        Melting Pt (deg C):  187.57  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.2E-008  (Modified Grain method)
        Subcooled liquid VP: 6.03E-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):  69.86
           log Kow used: 2.74 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  146.19 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.03E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.425E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.74  (KowWin est)
      Log Kaw used:  -11.608  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.348
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0597
       Biowin2 (Non-Linear Model)     :   0.9957
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5201  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5774  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.8486
       Biowin6 (MITI Non-Linear Model):   0.8259
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1578
     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):  8.04E-005 Pa (6.03E-007 mm Hg)
      Log Koa (Koawin est  ): 14.348
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0373 
           Octanol/air (Koa) model:  54.7 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.574 
           Mackay model           :  0.749 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  31.9772 E-12 cm3/molecule-sec
          Half-Life =     0.334 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.014 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.662 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  55.34
          Log Koc:  1.743 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
        Rate constants can NOT be estimated for this structure!
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: 2.74 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.03E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.637E+010  hours   (6.821E+008 days)
        Half-Life from Model Lake : 1.786E+011  hours   (7.441E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               4.00  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     3.89  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       1.36e-006       8.03         1000       
       Water     14.1            900          1000       
       Soil      85.7            1.8e+003     1000       
       Sediment  0.184           8.1e+003     0          
         Persistence Time: 1.72e+003 hr
    
    
    
    
                        

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