ChemSpider 2D Image | 2-(Benzoyloxy)benzoic acid | C14H10O4

2-(Benzoyloxy)benzoic acid

  • Molecular FormulaC14H10O4
  • Average mass242.227 Da
  • Monoisotopic mass242.057907 Da
  • ChemSpider ID70701

More details:

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

2-(Benzoyloxy)benzoesäure [German] [ACD/IUPAC Name]
2-(Benzoyloxy)benzoic acid [ACD/IUPAC Name]
224-963-3 [EINECS]
4578-66-9 [RN]
Acide 2-(benzoyloxy)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-(benzoyloxy)- [ACD/Index Name]
2-(BENZOYLOXY)BENZOIC ACID|2-(BENZOYLOXY)BENZOIC ACID
2-benzoyloxybenzoic acid
2-phenylcarbonyloxybenzoic acid
4916-80-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AL-398/25017022 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 474.7±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 77.7±3.0 kJ/mol
    Flash Point: 186.1±17.5 °C
    Index of Refraction: 1.617
    Molar Refractivity: 64.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.08
    ACD/LogD (pH 5.5): 1.01
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.48
    ACD/LogD (pH 7.4): 0.20
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.15
    Polar Surface Area: 64 Å2
    Polarizability: 25.7±0.5 10-24cm3
    Surface Tension: 55.9±3.0 dyne/cm
    Molar Volume: 185.4±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.08E-007  (Modified Grain method)
    Subcooled liquid VP: 1.38E-005 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):  162.3
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  253.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.587E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -7.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.557
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1114
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9140  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7399  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7862
   Biowin6 (MITI Non-Linear Model):   0.8183
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6328
 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):  0.00184 Pa (1.38E-005 mm Hg)
  Log Koa (Koawin est  ): 10.557
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00163 
       Octanol/air (Koa) model:  0.00885 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0556 
       Mackay model           :  0.115 
       Octanol/air (Koa) model:  0.415 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.0421 E-12 cm3/molecule-sec
      Half-Life =     3.516 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    42.192 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0855 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  151.2
      Log Koc:  2.179 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.080E-001  L/mol-sec
  Kb Half-Life at pH 8:      19.660  days   
  Kb Half-Life at pH 7:     196.599  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.532E+006  hours   (1.472E+005 days)
    Half-Life from Model Lake : 3.853E+007  hours   (1.605E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       0.00496         84.4         1000       
   Water     18.3            360          1000       
   Soil      81.6            720          1000       
   Sediment  0.145           3.24e+003    0          
     Persistence Time: 757 hr

    Click to predict properties on the Chemicalize site


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