ChemSpider 2D Image | 4-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid | C20H12O5

4-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid

  • Molecular FormulaC20H12O5
  • Average mass332.306 Da
  • Monoisotopic mass332.068481 Da
  • ChemSpider ID241146

More details:

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

4-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)benzoesäure [German] [ACD/IUPAC Name]
4-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid [ACD/IUPAC Name]
Acide 4-(6-hydroxy-3-oxo-3H-xanthén-9-yl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-(6-hydroxy-3-oxo-3H-xanthen-9-yl)- [ACD/Index Name]
177594-45-5 [RN]
MFCD00022277

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

NSC119891 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 658.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.8±3.0 kJ/mol
Flash Point: 245.5±25.0 °C
Index of Refraction: 1.753
Molar Refractivity: 88.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 2.91
ACD/BCF (pH 5.5): 47.35
ACD/KOC (pH 5.5): 238.55
ACD/LogD (pH 7.4): 1.33
ACD/BCF (pH 7.4): 1.23
ACD/KOC (pH 7.4): 6.22
Polar Surface Area: 84 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 81.3±5.0 dyne/cm
Molar Volume: 216.5±5.0 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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-012  (Modified Grain method)
    Subcooled liquid VP: 4.98E-010 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):  188.7
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.507 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid
       Vinyl/Allyl Ketones-acid
       Vinyl/Allyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.70E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.832E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -15.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.213
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0207
   Biowin2 (Non-Linear Model)     :   0.9682
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5284  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4706  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5538
   Biowin6 (MITI Non-Linear Model):   0.2589
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0799
 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):  6.64E-008 Pa (4.98E-010 mm Hg)
  Log Koa (Koawin est  ): 18.213
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  45.2 
       Octanol/air (Koa) model:  4.01E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 282.3174 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.278 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   583.375000 E-17 cm3/molecule-sec
      Half-Life =     0.002 Days (at 7E11 mol/cm3)
      Half-Life =      2.829 Min
   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    :  2373
      Log Koc:  3.375 

 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: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  5.7E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.872E+014  hours   (7.802E+012 days)
    Half-Life from Model Lake : 2.043E+015  hours   (8.511E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       1.24e-007       0.0448       1000       
   Water     15.3            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  0.146           8.1e+003     0          
     Persistence Time: 1.68e+003 hr

Click to predict properties on the Chemicalize site


Advertisement