ChemSpider 2D Image | Methyl 4-[2-oxo-2-(2,4,6-trihydroxyphenyl)ethoxy]benzoate | C16H14O7

Methyl 4-[2-oxo-2-(2,4,6-trihydroxyphenyl)ethoxy]benzoate

  • Molecular FormulaC16H14O7
  • Average mass318.278 Da
  • Monoisotopic mass318.073944 Da
  • ChemSpider ID2107568

More details:

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

4-[2-Oxo-2-(2,4,6-trihydroxyphényl)éthoxy]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[2-oxo-2-(2,4,6-trihydroxyphenyl)ethoxy]-, methyl ester [ACD/Index Name]
Methyl 4-[2-oxo-2-(2,4,6-trihydroxyphenyl)ethoxy]benzoate [ACD/IUPAC Name]
Methyl-4-[2-oxo-2-(2,4,6-trihydroxyphenyl)ethoxy]benzoat [German] [ACD/IUPAC Name]

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

CBDivE_015405 [DBID]
ZINC00188773 [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: 551.4±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.3±3.0 kJ/mol
Flash Point: 206.0±20.3 °C
Index of Refraction: 1.638
Molar Refractivity: 79.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 121.29
ACD/KOC (pH 5.5): 1055.62
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 14.39
ACD/KOC (pH 7.4): 125.23
Polar Surface Area: 113 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 66.0±3.0 dyne/cm
Molar Volume: 222.5±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-011  (Modified Grain method)
    Subcooled liquid VP: 1.89E-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):  130.7
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14504 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.46E-015  atm-m3/mole
   Group Method:   1.77E-020  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.658E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -12.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.709
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2564
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7246  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7915  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7138
   Biowin6 (MITI Non-Linear Model):   0.6398
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4101
 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):  2.52E-007 Pa (1.89E-009 mm Hg)
  Log Koa (Koawin est  ): 15.709
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.9 
       Octanol/air (Koa) model:  1.26E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.9106 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): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1694
      Log Koc:  3.229 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.196E-002  L/mol-sec
  Kb Half-Life at pH 8:     191.198  days   
  Kb Half-Life at pH 7:       5.235  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.665 (BCF = 4.624)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.019E+011  hours   (1.258E+010 days)
    Half-Life from Model Lake : 3.293E+012  hours   (1.372E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       1.71e-005       1.25         1000       
   Water     13.5            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  0.226           8.1e+003     0          
     Persistence Time: 1.75e+003 hr

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