ChemSpider 2D Image | diphenic acid | C14H10O4

diphenic acid

  • Molecular FormulaC14H10O4
  • Average mass242.227 Da
  • Monoisotopic mass242.057907 Da
  • ChemSpider ID9795

More details:

Featured data source
The Merck Index Online

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

[1,1'-Biphenyl]-2,2'-dicarboxylic acid [ACD/Index Name]
2,2'-Biphenyldicarbonsäure [German] [ACD/IUPAC Name]
2,2'-Biphenyldicarboxylic acid [ACD/IUPAC Name]
2,2'-Diphenyldicarboxylic acid
2053625 [Beilstein]
207-576-4 [EINECS]
482-05-3 [RN]
Acide 2,2'-biphényldicarboxylique [French] [ACD/IUPAC Name]
biphenyl-2,2′-dicarboxylic acid
biphenyl-2,2'-dicarboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

QY5X735ZIM [DBID]
126691_ALDRICH [DBID]
42670_FLUKA [DBID]
AI3-23779 [DBID]
AIDS018125 [DBID]
AIDS-018125 [DBID]
CHEBI:23837 [DBID]
NSC 1966 [DBID]
NSC1966 [DBID]
UNII:QY5X735ZIM [DBID]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 422.8±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.4±3.0 kJ/mol
Flash Point: 223.7±18.3 °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: 2.02
ACD/LogD (pH 5.5): 0.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.81
ACD/LogD (pH 7.4): -1.50
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) =  2.83
    Log Kow (Exper. database match) =  2.07
       Exper. Ref:  Pomona (1987)

 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):  2.86E-009  (Modified Grain method)
    MP  (exp database):  233.5 deg C
    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):  445.7
       log Kow used: 2.07 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  100 mg/L (25 deg C)
        Exper. Ref:  CHEM INSPECT TEST INST (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  163.25 mg/L
    Wat Sol (Exper. database match) =  100.00
       Exper. Ref:  CHEM INSPECT TEST INST (1992)

 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]:  2.045E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (exp database)
  Log Kaw used:  -11.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.233
      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  ): 13.233
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0447 
       Octanol/air (Koa) model:  4.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.618 
       Mackay model           :  0.782 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.5485 E-12 cm3/molecule-sec
      Half-Life =     3.014 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    36.171 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    :  2817
      Log Koc:  3.450 

 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: 2.07 (expkow database)

 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:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  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       4.98e-006       72.3         1000       
   Water     22              360          1000       
   Soil      77.9            720          1000       
   Sediment  0.0842          3.24e+003    0          
     Persistence Time: 717 hr

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