ChemSpider 2D Image | [(1-Hydroxy-5-methyl-9-oxo-9H-xanthen-3-yl)oxy]acetic acid | C16H12O6

[(1-Hydroxy-5-methyl-9-oxo-9H-xanthen-3-yl)oxy]acetic acid

  • Molecular FormulaC16H12O6
  • Average mass300.263 Da
  • Monoisotopic mass300.063385 Da
  • ChemSpider ID4851192

More details:

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

[(1-Hydroxy-5-methyl-9-oxo-9H-xanthen-3-yl)oxy]acetic acid [ACD/IUPAC Name]
[(1-Hydroxy-5-methyl-9-oxo-9H-xanthen-3-yl)oxy]essigsäure [German] [ACD/IUPAC Name]
Acetic acid, 2-[(1-hydroxy-5-methyl-9-oxo-9H-xanthen-3-yl)oxy]- [ACD/Index Name]
Acide [(1-hydroxy-5-méthyl-9-oxo-9H-xanthén-3-yl)oxy]acétique [French] [ACD/IUPAC Name]
[(1-HYDROXY-5-METHYL-9-OXOXANTHEN-3-YL)OXY]ACETIC ACID
2-((1-hydroxy-5-methyl-9-oxo-9H-xanthen-3-yl)oxy)acetic acid
2-(1-hydroxy-5-methyl-9-oxoxanthen-3-yl)oxyacetic acid
2-[(1-HYDROXY-5-METHYL-9-OXO-9H-XANTHEN-3-YL)OXY]ACETIC ACID
864821-07-8 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 596.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.5±3.0 kJ/mol
    Flash Point: 228.3±23.6 °C
    Index of Refraction: 1.660
    Molar Refractivity: 75.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.36
    ACD/LogD (pH 5.5): 0.42
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.81
    ACD/LogD (pH 7.4): -1.31
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 93 Å2
    Polarizability: 29.8±0.5 10-24cm3
    Surface Tension: 68.0±3.0 dyne/cm
    Molar Volume: 203.5±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-010  (Modified Grain method)
    Subcooled liquid VP: 8.34E-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):  3.292
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73.964 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.68E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.200E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -11.450  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.470
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1184
   Biowin2 (Non-Linear Model)     :   0.9927
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7430  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9033  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7044
   Biowin6 (MITI Non-Linear Model):   0.5736
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2448
 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):  1.11E-006 Pa (8.34E-009 mm Hg)
  Log Koa (Koawin est  ): 15.470
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.7 
       Octanol/air (Koa) model:  724 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.0690 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): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  353.3
      Log Koc:  2.548 

 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: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  8.68E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.169E+010  hours   (4.87E+008 days)
    Half-Life from Model Lake : 1.275E+011  hours   (5.313E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       9.12e-005       1.25         1000       
   Water     10.9            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  2.7             8.1e+003     0          
     Persistence Time: 1.89e+003 hr

    Click to predict properties on the Chemicalize site


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