ChemSpider 2D Image | 2-(3,4,5,6-Tetrahydroxy-9H-xanthen-9-yl)benzoic acid | C20H14O7

2-(3,4,5,6-Tetrahydroxy-9H-xanthen-9-yl)benzoic acid

  • Molecular FormulaC20H14O7
  • Average mass366.321 Da
  • Monoisotopic mass366.073944 Da
  • ChemSpider ID166165

More details:

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

2-(3,4,5,6-Tetrahydroxy-9H-xanthen-9-yl)benzoesäure [German] [ACD/IUPAC Name]
2-(3,4,5,6-Tetrahydroxy-9H-xanthen-9-yl)benzoic acid [ACD/IUPAC Name]
Acide 2-(3,4,5,6-tétrahydroxy-9H-xanthén-9-yl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-(3,4,5,6-tetrahydroxy-9H-xanthen-9-yl)- [ACD/Index Name]
2-(3,4,5,6-tetrahydroxy-9h-xanthen-9-yl) benzoic acid
54750-05-9 [RN]
6333-64-8 [RN]
9-(2'-Carboxyphenyl)-3,4,5,6-tetrahydroxyxanthene
Gallin

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

Density: 1.6±0.1 g/cm3
Boiling Point: 592.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.0±3.0 kJ/mol
Flash Point: 216.3±23.6 °C
Index of Refraction: 1.767
Molar Refractivity: 94.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 1.95
ACD/LogD (pH 5.5): 0.97
ACD/BCF (pH 5.5): 1.28
ACD/KOC (pH 5.5): 13.94
ACD/LogD (pH 7.4): -0.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 127 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 93.2±3.0 dyne/cm
Molar Volume: 227.5±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-015  (Modified Grain method)
    Subcooled liquid VP: 4.62E-013 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):  2.314
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7917 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.08E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.520E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -24.430  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.710
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3998
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5700  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4943  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5074
   Biowin6 (MITI Non-Linear Model):   0.2488
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7578
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.16E-011 Pa (4.62E-013 mm Hg)
  Log Koa (Koawin est  ): 27.710
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.87E+004 
       Octanol/air (Koa) model:  1.26E+015 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.0774 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.891 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.365E+005
      Log Koc:  5.730 

 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: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  9.08E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.234E+023  hours   (5.142E+021 days)
    Half-Life from Model Lake : 1.346E+024  hours   (5.61E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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       2.34e-013       1.78         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.519           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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