ChemSpider 2D Image | 2-(3,4-Dimethylphenyl)-2-oxo-1-phenylethyl 3,4,5-trimethoxybenzoate | C26H26O6

2-(3,4-Dimethylphenyl)-2-oxo-1-phenylethyl 3,4,5-trimethoxybenzoate

  • Molecular FormulaC26H26O6
  • Average mass434.481 Da
  • Monoisotopic mass434.172943 Da
  • ChemSpider ID2208494

More details:

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

2-(3,4-Dimethylphenyl)-2-oxo-1-phenylethyl 3,4,5-trimethoxybenzoate [ACD/IUPAC Name]
2-(3,4-Dimethylphenyl)-2-oxo-1-phenylethyl-3,4,5-trimethoxybenzoat [German] [ACD/IUPAC Name]
3,4,5-Triméthoxybenzoate de 2-(3,4-diméthylphényl)-2-oxo-1-phényléthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trimethoxy-, 2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl ester [ACD/Index Name]
3,4,5-Trimethoxy-benzoic acid 2-(3,4-dimethyl-phenyl)-2-oxo-1-phenyl-ethyl ester

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

Density: 1.2±0.1 g/cm3
Boiling Point: 560.0±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.2±3.0 kJ/mol
Flash Point: 240.1±27.1 °C
Index of Refraction: 1.574
Molar Refractivity: 121.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.85
ACD/LogD (pH 5.5): 4.88
ACD/BCF (pH 5.5): 3020.65
ACD/KOC (pH 5.5): 10780.79
ACD/LogD (pH 7.4): 4.88
ACD/BCF (pH 7.4): 3020.65
ACD/KOC (pH 7.4): 10780.79
Polar Surface Area: 71 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 369.3±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) =  4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.47E-011  (Modified Grain method)
    Subcooled liquid VP: 6.14E-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):  0.1198
       log Kow used: 4.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.023384 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.66E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.133E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (KowWin est)
  Log Kaw used:  -10.565  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.475
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3549
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0547  (months      )
   Biowin4 (Primary Survey Model) :   3.5268  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6233
   Biowin6 (MITI Non-Linear Model):   0.3467
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5352
 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):  8.19E-007 Pa (6.14E-009 mm Hg)
  Log Koa (Koawin est  ): 15.475
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.66 
       Octanol/air (Koa) model:  733 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.8719 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.260 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.172E+004
      Log Koc:  4.962 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.451E-002  L/mol-sec
  Kb Half-Life at pH 8:     124.360  days   
  Kb Half-Life at pH 7:       3.405  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.240 (BCF = 173.8)
       log Kow used: 4.91 (estimated)

 Volatilization from Water:
    Henry LC:  6.66E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.832E+009  hours   (7.635E+007 days)
    Half-Life from Model Lake : 1.999E+010  hours   (8.329E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              74.65  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    73.99  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       0.000567        2.52         1000       
   Water     6.52            1.44e+003    1000       
   Soil      77.1            2.88e+003    1000       
   Sediment  16.3            1.3e+004     0          
     Persistence Time: 3.38e+003 hr

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