ChemSpider 2D Image | 4-(9-Hydroxy-9H-xanthen-9-yl)benzoic acid | C20H14O4

4-(9-Hydroxy-9H-xanthen-9-yl)benzoic acid

  • Molecular FormulaC20H14O4
  • Average mass318.323 Da
  • Monoisotopic mass318.089203 Da
  • ChemSpider ID2722974

More details:

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

4-(9-Hydroxy-9H-xanthen-9-yl)benzoesäure [German] [ACD/IUPAC Name]
4-(9-Hydroxy-9H-xanthen-9-yl)benzoic acid [ACD/IUPAC Name]
Acide 4-(9-hydroxy-9H-xanthén-9-yl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-(9-hydroxy-9H-xanthen-9-yl)- [ACD/Index Name]
191168-41-9 [RN]
4-(9-Hydroxy-9-xanthenyl)benzoic acid
4-(9-HYDROXY-9-XANTHENYL)BENZOICACID
4-(9-HYDROXYXANTHEN-9-YL)BENZOIC ACID
9-Hydroxy-9-(4-carboxyphenyl)xanthene
Benzoic acid,4-(9-hydroxy-9H-xanthen-9-yl)-

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

09661_FLUKA [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: 525.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.2±3.0 kJ/mol
Flash Point: 193.3±23.6 °C
Index of Refraction: 1.697
Molar Refractivity: 88.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 16.49
ACD/KOC (pH 5.5): 104.97
ACD/LogD (pH 7.4): 0.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.13
Polar Surface Area: 67 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 67.9±3.0 dyne/cm
Molar Volume: 229.2±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.48E-012  (Modified Grain method)
    Subcooled liquid VP: 3.13E-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):  0.3109
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.45963 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.83E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.688E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -12.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.487
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7208
   Biowin2 (Non-Linear Model)     :   0.8078
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3133  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3199  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5035
   Biowin6 (MITI Non-Linear Model):   0.2581
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1997
 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):  4.17E-008 Pa (3.13E-010 mm Hg)
  Log Koa (Koawin est  ): 17.487
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  71.9 
       Octanol/air (Koa) model:  7.53E+004 
   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 =  14.0562 E-12 cm3/molecule-sec
      Half-Life =     0.761 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.131 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3331
      Log Koc:  3.523 

 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: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.83E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.691E+011  hours   (1.538E+010 days)
    Half-Life from Model Lake : 4.027E+012  hours   (1.678E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       7.51e-005       18.3         1000       
   Water     9.87            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  8.3             8.1e+003     0          
     Persistence Time: 2.01e+003 hr

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