ChemSpider 2D Image | [(1-Hydroxy-9-oxo-9H-xanthen-3-yl)oxy]acetate | C15H9O6

[(1-Hydroxy-9-oxo-9H-xanthen-3-yl)oxy]acetate

  • Molecular FormulaC15H9O6
  • Average mass285.229 Da
  • Monoisotopic mass285.040466 Da
  • ChemSpider ID5442779

  • Charge - Charge

More details:

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

[(1-Hydroxy-9-oxo-9H-xanthen-3-yl)oxy]acetat [German] [ACD/IUPAC Name]
[(1-Hydroxy-9-oxo-9H-xanthen-3-yl)oxy]acetate [ACD/IUPAC Name]
[(1-Hydroxy-9-oxo-9H-xanthén-3-yl)oxy]acétate [French] [ACD/IUPAC Name]
Acetic acid, 2-[(1-hydroxy-9-oxo-9H-xanthen-3-yl)oxy]-, ion(1-) [ACD/Index Name]

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

ZINC04083605 [DBID]

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

Density:
Boiling Point: 587.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.2±3.0 kJ/mol
Flash Point: 228.2±23.6 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.90
ACD/LogD (pH 5.5): 0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.76
ACD/LogD (pH 7.4): -1.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 96 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-010  (Modified Grain method)
    Subcooled liquid VP: 1.73E-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):  11.65
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  236.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.87E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.759E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -11.492  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.962
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0704
   Biowin2 (Non-Linear Model)     :   0.9894
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8489  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9920  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7129
   Biowin6 (MITI Non-Linear Model):   0.6258
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5211
 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):  2.31E-006 Pa (1.73E-008 mm Hg)
  Log Koa (Koawin est  ): 14.962
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.3 
       Octanol/air (Koa) model:  225 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.9330 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.626 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  213.7
      Log Koc:  2.330 

 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: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  7.87E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.259E+010  hours   (5.244E+008 days)
    Half-Life from Model Lake : 1.373E+011  hours   (5.721E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       9.48e-005       1.25         1000       
   Water     16.2            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.676           3.24e+003    0          
     Persistence Time: 784 hr

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