ChemSpider 2D Image | Methyl [(1-hydroxy-5-methyl-9-oxo-9H-xanthen-3-yl)oxy]acetate | C17H14O6

Methyl [(1-hydroxy-5-methyl-9-oxo-9H-xanthen-3-yl)oxy]acetate

  • Molecular FormulaC17H14O6
  • Average mass314.289 Da
  • Monoisotopic mass314.079041 Da
  • ChemSpider ID4857749

More details:

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

[(1-Hydroxy-5-méthyl-9-oxo-9H-xanthén-3-yl)oxy]acétate de méthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[(1-hydroxy-5-methyl-9-oxo-9H-xanthen-3-yl)oxy]-, methyl ester [ACD/Index Name]
Methyl [(1-hydroxy-5-methyl-9-oxo-9H-xanthen-3-yl)oxy]acetate [ACD/IUPAC Name]
Methyl-[(1-hydroxy-5-methyl-9-oxo-9H-xanthen-3-yl)oxy]acetat [German] [ACD/IUPAC Name]
896064-27-0 [RN]
methyl 2-((1-hydroxy-5-methyl-9-oxo-9H-xanthen-3-yl)oxy)acetate
methyl 2-(1-hydroxy-5-methyl-9-oxoxanthen-3-yl)oxyacetate

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

ZINC04090123 [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: 512.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.4±3.0 kJ/mol
    Flash Point: 190.8±23.6 °C
    Index of Refraction: 1.616
    Molar Refractivity: 80.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.42
    ACD/LogD (pH 5.5): 3.15
    ACD/BCF (pH 5.5): 141.68
    ACD/KOC (pH 5.5): 1172.10
    ACD/LogD (pH 7.4): 2.22
    ACD/BCF (pH 7.4): 16.59
    ACD/KOC (pH 7.4): 137.24
    Polar Surface Area: 82 Å2
    Polarizability: 31.7±0.5 10-24cm3
    Surface Tension: 56.6±3.0 dyne/cm
    Molar Volume: 228.8±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-009  (Modified Grain method)
    Subcooled liquid VP: 6.58E-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):  0.6248
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.1738 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.943E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -8.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.254
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2132
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4876  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7264  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8256
   Biowin6 (MITI Non-Linear Model):   0.7725
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1503
 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):  8.77E-006 Pa (6.58E-008 mm Hg)
  Log Koa (Koawin est  ): 13.254
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.342 
       Octanol/air (Koa) model:  4.41 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.925 
       Mackay model           :  0.965 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.2598 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.635 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.945 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1890
      Log Koc:  3.276 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.452E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.802  days   
  Kb Half-Life at pH 7:      18.017  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.778 (BCF = 59.93)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.734E+007  hours   (1.556E+006 days)
    Half-Life from Model Lake : 4.073E+008  hours   (1.697E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       0.00331         1.27         1000       
   Water     10.8            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  5.24            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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