ChemSpider 2D Image | 2-(4-Methylphenyl)-2-oxoethyl 3,4,5-trimethoxybenzoate | C19H20O6

2-(4-Methylphenyl)-2-oxoethyl 3,4,5-trimethoxybenzoate

  • Molecular FormulaC19H20O6
  • Average mass344.358 Da
  • Monoisotopic mass344.125977 Da
  • ChemSpider ID692437

More details:

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

2-(4-Methylphenyl)-2-oxoethyl 3,4,5-trimethoxybenzoate [ACD/IUPAC Name]
2-(4-Methylphenyl)-2-oxoethyl-3,4,5-trimethoxybenzoat [German] [ACD/IUPAC Name]
3,4,5-Triméthoxybenzoate de 2-(4-méthylphényl)-2-oxoéthyle [French] [ACD/IUPAC Name]
3,4,5-Trimethoxy-benzoic acid 2-oxo-2-p-tolyl-ethyl ester
Benzoic acid, 3,4,5-trimethoxy-, 2-(4-methylphenyl)-2-oxoethyl ester [ACD/Index Name]
[2-(4-methylphenyl)-2-oxoethyl] 3,4,5-trimethoxybenzoate
2-oxo-2-(p-tolyl)ethyl 3,4,5-trimethoxybenzoate
330990-04-0 [RN]

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

AG-690/09162011 [DBID]
BAS 00315901 [DBID]
ZINC00292844 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 456.7±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.7±3.0 kJ/mol
    Flash Point: 199.5±22.9 °C
    Index of Refraction: 1.547
    Molar Refractivity: 92.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.67
    ACD/LogD (pH 5.5): 3.16
    ACD/BCF (pH 5.5): 147.99
    ACD/KOC (pH 5.5): 1244.69
    ACD/LogD (pH 7.4): 3.16
    ACD/BCF (pH 7.4): 147.99
    ACD/KOC (pH 7.4): 1244.69
    Polar Surface Area: 71 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 41.6±3.0 dyne/cm
    Molar Volume: 291.5±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.16E-008  (Modified Grain method)
    Subcooled liquid VP: 1.04E-006 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):  31.38
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.095 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.48E-012  atm-m3/mole
   Group Method:   6.74E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.563E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -9.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.245
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2150
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3067  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7205  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8762
   Biowin6 (MITI Non-Linear Model):   0.7938
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0070
 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):  0.000139 Pa (1.04E-006 mm Hg)
  Log Koa (Koawin est  ): 12.245
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0216 
       Octanol/air (Koa) model:  0.432 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.439 
       Mackay model           :  0.634 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.7497 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.344 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.536 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1439
      Log Koc:  3.158 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.091E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.837  days   
  Kb Half-Life at pH 7:      38.369  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.560 (BCF = 3.633)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  7.48E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.453E+008  hours   (6.052E+006 days)
    Half-Life from Model Lake : 1.585E+009  hours   (6.602E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       0.000119        4.69         1000       
   Water     14.2            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  0.182           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

    Click to predict properties on the Chemicalize site


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