ChemSpider 2D Image | 3,3',5-Trihydroxy-2-biphenylcarboxylic acid | C13H10O5

3,3',5-Trihydroxy-2-biphenylcarboxylic acid

  • Molecular FormulaC13H10O5
  • Average mass246.215 Da
  • Monoisotopic mass246.052826 Da
  • ChemSpider ID558537

More details:

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

[1,1'-Biphenyl]-2-carboxylic acid, 3,3',5-trihydroxy- [ACD/Index Name]
3,3',5-Trihydroxy-2-biphenylcarbonsäure [German] [ACD/IUPAC Name]
3,3',5-Trihydroxy-2-biphenylcarboxylic acid [ACD/IUPAC Name]
3,3',5-Trihydroxybiphenyl-2-carboxylic acid
Acide 3,3',5-trihydroxy-2-biphénylcarboxylique [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 521.3±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.6±3.0 kJ/mol
Flash Point: 283.1±23.6 °C
Index of Refraction: 1.709
Molar Refractivity: 63.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.94
ACD/LogD (pH 5.5): -0.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 98 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 81.1±3.0 dyne/cm
Molar Volume: 162.5±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.65E-011  (Modified Grain method)
    Subcooled liquid VP: 3.9E-009 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):  1043
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.9711 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-017  atm-m3/mole
   Group Method:   6.74E-021  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.755E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -15.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.607
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1546
   Biowin2 (Non-Linear Model)     :   0.9906
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9121  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6193  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5986
   Biowin6 (MITI Non-Linear Model):   0.5121
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7712
 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):  5.2E-007 Pa (3.9E-009 mm Hg)
  Log Koa (Koawin est  ): 17.607
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.77 
       Octanol/air (Koa) model:  9.93E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.9400 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2424
      Log Koc:  3.384 

 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: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.786E+013  hours   (3.244E+012 days)
    Half-Life from Model Lake : 8.493E+014  hours   (3.539E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  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       6.58e-008       1.28         1000       
   Water     20.1            360          1000       
   Soil      79.8            720          1000       
   Sediment  0.102           3.24e+003    0          
     Persistence Time: 738 hr

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