ChemSpider 2D Image | Methyl [(1-hydroxy-9-oxo-9H-xanthen-3-yl)oxy]acetate | C16H12O6

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

  • Molecular FormulaC16H12O6
  • Average mass300.263 Da
  • Monoisotopic mass300.063385 Da
  • ChemSpider ID4848543

More details:






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

[(1-Hydroxy-9-oxo-9H-xanthén-3-yl)oxy]acétate de méthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[(1-hydroxy-9-oxo-9H-xanthen-3-yl)oxy]-, methyl ester [ACD/Index Name]
Methyl [(1-hydroxy-9-oxo-9H-xanthen-3-yl)oxy]acetate [ACD/IUPAC Name]
Methyl-[(1-hydroxy-9-oxo-9H-xanthen-3-yl)oxy]acetat [German] [ACD/IUPAC Name]
859131-92-3 [RN]
C16H12O6
methyl 2-((1-hydroxy-9-oxo-9H-xanthen-3-yl)oxy)acetate
methyl 2-(1-hydroxy-9-oxoxanthen-3-yl)oxyacetate
METHYL 2-[(1-HYDROXY-9-OXO-9H-XANTHEN-3-YL)OXY]ACETATE
METHYL 2-[(1-HYDROXY-9-OXOXANTHEN-3-YL)OXY]ACETATE

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

ZINC04082370 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 502.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.0±3.0 kJ/mol
Flash Point: 189.9±23.6 °C
Index of Refraction: 1.625
Molar Refractivity: 75.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.97
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 113.89
ACD/KOC (pH 5.5): 1007.41
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 15.56
ACD/KOC (pH 7.4): 137.59
Polar Surface Area: 82 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 59.2±3.0 dyne/cm
Molar Volume: 212.5±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.85E-009  (Modified Grain method)
    Subcooled liquid VP: 1.35E-007 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):  2.215
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.382 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.084E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -8.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.747
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1652
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5935  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8152  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8341
   Biowin6 (MITI Non-Linear Model):   0.8085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4266
 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):  1.8E-005 Pa (1.35E-007 mm Hg)
  Log Koa (Koawin est  ): 12.747
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.167 
       Octanol/air (Koa) model:  1.37 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.858 
       Mackay model           :  0.93 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.1238 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): 0.894 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1143
      Log Koc:  3.058 

 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 = 1.356 (BCF = 22.71)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.026E+007  hours   (1.677E+006 days)
    Half-Life from Model Lake : 4.392E+008  hours   (1.83E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       0.00164         1.27         1000       
   Water     11.4            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.53            8.1e+003     0          
     Persistence Time: 1.82e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement