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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]
More...

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

    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

    Click to predict properties on the Chemicalize site


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