ChemSpider 2D Image | 4-[4-(methoxycarbonyl)phenyl]benzoic acid | C15H12O4

4-[4-(methoxycarbonyl)phenyl]benzoic acid

  • Molecular FormulaC15H12O4
  • Average mass256.253 Da
  • Monoisotopic mass256.073547 Da
  • ChemSpider ID12930166

More details:

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

[1,1'-Biphenyl]-4,4'-dicarboxylic acid, monomethyl ester [ACD/Index Name]
109963-61-3 [RN]
4'-(Methoxycarbonyl)-4-biphenylcarbonsäure [German] [ACD/IUPAC Name]
4'-(Methoxycarbonyl)-4-biphenylcarboxylic acid [ACD/IUPAC Name]
4'-(Methoxycarbonyl)biphenyl-4-carboxylic acid
4-[4-(methoxycarbonyl)phenyl]benzoic acid
Acide 4'-(méthoxycarbonyl)-4-biphénylcarboxylique [French] [ACD/IUPAC Name]
[109963-61-3] [RN]
4-(4-Methoxycarbonylphenyl)benzoic acid
4-(4-Methoxycarbonylphenyl)benzoicacid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 439.3±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 73.4±3.0 kJ/mol
    Flash Point: 167.1±20.3 °C
    Index of Refraction: 1.593
    Molar Refractivity: 69.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.62
    ACD/LogD (pH 5.5): 2.16
    ACD/BCF (pH 5.5): 11.60
    ACD/KOC (pH 5.5): 77.68
    ACD/LogD (pH 7.4): 0.68
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.56
    Polar Surface Area: 64 Å2
    Polarizability: 27.6±0.5 10-24cm3
    Surface Tension: 50.8±3.0 dyne/cm
    Molar Volume: 205.1±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-007  (Modified Grain method)
    Subcooled liquid VP: 3.28E-006 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):  23.59
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.672 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.36E-011  atm-m3/mole
   Group Method:   1.23E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.101E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -8.659  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.129
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9766
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8609  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7147  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7366
   Biowin6 (MITI Non-Linear Model):   0.7309
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4305
 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):  0.000437 Pa (3.28E-006 mm Hg)
  Log Koa (Koawin est  ): 12.129
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00686 
       Octanol/air (Koa) model:  0.33 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.199 
       Mackay model           :  0.354 
       Octanol/air (Koa) model:  0.964 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.0801 E-12 cm3/molecule-sec
      Half-Life =     3.473 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    41.671 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.276 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  256.5
      Log Koc:  2.409 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.809E-002  L/mol-sec
  Kb Half-Life at pH 8:     210.612  days   
  Kb Half-Life at pH 7:       5.766  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  7.62E+007  hours   (3.175E+006 days)
    Half-Life from Model Lake : 8.313E+008  hours   (3.464E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       0.000279        83.4         1000       
   Water     16.2            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.675           3.24e+003    0          
     Persistence Time: 784 hr

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