ChemSpider 2D Image | 4-[(4-Hydroxybenzoyl)oxy]benzoic acid | C14H10O5

4-[(4-Hydroxybenzoyl)oxy]benzoic acid

  • Molecular FormulaC14H10O5
  • Average mass258.226 Da
  • Monoisotopic mass258.052826 Da
  • ChemSpider ID4305753

More details:

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

4-[(4-Hydroxybenzoyl)oxy]benzoesäure [German] [ACD/IUPAC Name]
4-[(4-Hydroxybenzoyl)oxy]benzoic acid [ACD/IUPAC Name]
Acide 4-[(4-hydroxybenzoyl)oxy]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-hydroxy-, 4-carboxyphenyl ester [ACD/Index Name]
4-((4-hydroxybenzoyl)oxy)benzoic acid
4-(4-hydroxybenzoyl)oxybenzoic acid
4-(4-HYDROXYBENZOYLOXY)BENZOIC ACID
4-{[(4-hydroxyphenyl)carbonyl]oxy}benzoic acid
40677-31-4 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 503.0±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.3±3.0 kJ/mol
    Flash Point: 196.4±19.4 °C
    Index of Refraction: 1.646
    Molar Refractivity: 66.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.15
    ACD/LogD (pH 5.5): 1.82
    ACD/BCF (pH 5.5): 6.15
    ACD/KOC (pH 5.5): 47.22
    ACD/LogD (pH 7.4): 0.27
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.32
    Polar Surface Area: 84 Å2
    Polarizability: 26.4±0.5 10-24cm3
    Surface Tension: 65.0±3.0 dyne/cm
    Molar Volume: 183.8±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.42E-009  (Modified Grain method)
    Subcooled liquid VP: 3.65E-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):  184.1
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64.997 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.69E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.739E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -11.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.049
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0915
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9130  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7516  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7946
   Biowin6 (MITI Non-Linear Model):   0.8040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5908
 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):  4.87E-005 Pa (3.65E-007 mm Hg)
  Log Koa (Koawin est  ): 15.049
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0616 
       Octanol/air (Koa) model:  275 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.69 
       Mackay model           :  0.831 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.7855 E-12 cm3/molecule-sec
      Half-Life =     0.337 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.038 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.761 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  239.8
      Log Koc:  2.380 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.305E-001  L/mol-sec
  Kb Half-Life at pH 8:      34.800  days   
  Kb Half-Life at pH 7:     348.002  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.498E+010  hours   (1.457E+009 days)
    Half-Life from Model Lake : 3.816E+011  hours   (1.59E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       1.86e-006       8.08         1000       
   Water     16.7            360          1000       
   Soil      83              720          1000       
   Sediment  0.331           3.24e+003    0          
     Persistence Time: 777 hr

    Click to predict properties on the Chemicalize site


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