ChemSpider 2D Image | 3,4'-Biphenyldicarboxylic acid | C14H10O4

3,4'-Biphenyldicarboxylic acid

  • Molecular FormulaC14H10O4
  • Average mass242.227 Da
  • Monoisotopic mass242.057907 Da
  • ChemSpider ID9725266

More details:






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

[1,1'-Biphenyl]-3,4'-dicarboxylic acid [ACD/Index Name]
3,4'-Biphenyldicarbonsäure [German] [ACD/IUPAC Name]
3,4'-Biphenyldicarboxylic acid [ACD/IUPAC Name]
Acide 3,4'-biphényldicarboxylique [French] [ACD/IUPAC Name]
[1,1-biphenyl]-3,4-dicarboxylic acid
[1,1'-Biphenyl]-3,4'-dicarboxylicacid
[92152-01-7] [RN]
3-(4-carboxyphenyl)benzoic acid
3,4'-biphenyldicarboxylic
92152-01-7 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 503.1±43.0 °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: 272.2±24.7 °C
    Index of Refraction: 1.639
    Molar Refractivity: 64.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.61
    ACD/LogD (pH 5.5): 0.31
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.91
    ACD/LogD (pH 7.4): -1.06
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 75 Å2
    Polarizability: 25.7±0.5 10-24cm3
    Surface Tension: 62.2±3.0 dyne/cm
    Molar Volume: 179.8±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) =  3.52
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  449.60  (Adapted Stein & Brown method)
        Melting Pt (deg C):  189.06  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.63E-009  (Modified Grain method)
        Subcooled liquid VP: 5.03E-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):  25.76
           log Kow used: 3.52 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  7.9492 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 :   1.68E-013  atm-m3/mole
       Group Method:   3.08E-014  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.192E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.52  (KowWin est)
      Log Kaw used:  -11.163  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.683
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9859
       Biowin2 (Non-Linear Model)     :   0.9880
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8396  (weeks       )
       Biowin4 (Primary Survey Model) :   3.5138  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.8112
       Biowin6 (MITI Non-Linear Model):   0.7996
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.6038
     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):  6.71E-005 Pa (5.03E-007 mm Hg)
      Log Koa (Koawin est  ): 14.683
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0447 
           Octanol/air (Koa) model:  118 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.618 
           Mackay model           :  0.782 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   3.2183 E-12 cm3/molecule-sec
          Half-Life =     3.323 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    39.881 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.7 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2704
          Log Koc:  3.432 
    
     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: 3.52 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.08E-014 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 2.959E+010  hours   (1.233E+009 days)
        Half-Life from Model Lake : 3.227E+011  hours   (1.345E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:              13.49  percent
        Total biodegradation:        0.19  percent
        Total sludge adsorption:    13.31  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       1.73e-006       79.8         1000       
       Water     16.1            360          1000       
       Soil      83.1            720          1000       
       Sediment  0.745           3.24e+003    0          
         Persistence Time: 785 hr
    
    
    
    
                        

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