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Search term: C13H10O4 (Found by molecular formula)
ChemSpider 2D Image | 4,4'-Dihydroxy-2-biphenylcarboxylic acid | C13H10O4

4,4'-Dihydroxy-2-biphenylcarboxylic acid

  • Molecular FormulaC13H10O4
  • Average mass230.216 Da
  • Monoisotopic mass230.057907 Da
  • ChemSpider ID565048

More details:

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

[1,1'-Biphenyl]-2-carboxylic acid, 4,4'-dihydroxy- [ACD/Index Name]
4,4'-dihydroxy-[1,1'-biphenyl]-2-carboxylic acid
4,4'-Dihydroxy-2-biphenylcarbonsäure [German] [ACD/IUPAC Name]
4,4'-Dihydroxy-2-biphenylcarboxylic acid [ACD/IUPAC Name]
4,4'-Dihydroxybiphenyl-2-carboxylic acid
53197-57-2 [RN]
Acide 4,4'-dihydroxy-2-biphénylcarboxylique [French] [ACD/IUPAC Name]
[1,1'-biphenyl]-2-carboxylic acid, 4,4'-dihydroxy
[53197-57-2] [RN]
4,4-dihydroxy-biphenyl-2-carboxylic acid
More...

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

BAS 06489154 [DBID]
BIM-0026039.P001 [DBID]
CBMicro_026096 [DBID]
ChemDiv2_000314 [DBID]
EU-0066984 [DBID]
MFCD00039525 [DBID]
MLS000032207 [DBID]
SMR000013774 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 441.0±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 73.6±3.0 kJ/mol
    Flash Point: 234.6±22.4 °C
    Index of Refraction: 1.673
    Molar Refractivity: 61.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.78
    ACD/LogD (pH 5.5): 0.33
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.33
    ACD/LogD (pH 7.4): -0.91
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 78 Å2
    Polarizability: 24.4±0.5 10-24cm3
    Surface Tension: 68.9±3.0 dyne/cm
    Molar Volume: 164.1±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.85E-010  (Modified Grain method)
    Subcooled liquid VP: 3.94E-008 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):  1168
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  802.31 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.01E-017  atm-m3/mole
   Group Method:   5.48E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.295E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -14.434  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.774
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0464
   Biowin2 (Non-Linear Model)     :   0.9816
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8910  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6027  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5902
   Biowin6 (MITI Non-Linear Model):   0.5355
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5951
 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):  5.25E-006 Pa (3.94E-008 mm Hg)
  Log Koa (Koawin est  ): 16.774
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.571 
       Octanol/air (Koa) model:  1.46E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.954 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.1042 E-12 cm3/molecule-sec
      Half-Life =     0.344 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.127 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1466
      Log Koc:  3.166 

 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: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-017 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.621E+013  hours   (6.755E+011 days)
    Half-Life from Model Lake : 1.768E+014  hours   (7.369E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       2.9e-008        8.25         1000       
   Water     19.7            360          1000       
   Soil      80.2            720          1000       
   Sediment  0.107           3.24e+003    0          
     Persistence Time: 742 hr

    Click to predict properties on the Chemicalize site


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