ChemSpider 2D Image | 2-(3,4-Dimethylphenyl)-2-oxo-1-phenylethyl 2-methoxybenzoate | C24H22O4

2-(3,4-Dimethylphenyl)-2-oxo-1-phenylethyl 2-methoxybenzoate

  • Molecular FormulaC24H22O4
  • Average mass374.429 Da
  • Monoisotopic mass374.151794 Da
  • ChemSpider ID2209189

More details:

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

2-(3,4-Dimethylphenyl)-2-oxo-1-phenylethyl 2-methoxybenzoate [ACD/IUPAC Name]
2-(3,4-Dimethylphenyl)-2-oxo-1-phenylethyl-2-methoxybenzoat [German] [ACD/IUPAC Name]
2-Méthoxybenzoate de 2-(3,4-diméthylphényl)-2-oxo-1-phényléthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-methoxy-, 2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl ester [ACD/Index Name]
2-Methoxy-benzoic acid 2-(3,4-dimethyl-phenyl)-2-oxo-1-phenyl-ethyl ester
516467-38-2 [RN]
JSSUZVRBWTUBRP-UHFFFAOYSA-N

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

AK-918/41945124 [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: 553.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.4±3.0 kJ/mol
    Flash Point: 240.8±30.2 °C
    Index of Refraction: 1.590
    Molar Refractivity: 108.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.15
    ACD/LogD (pH 5.5): 5.37
    ACD/BCF (pH 5.5): 7067.33
    ACD/KOC (pH 5.5): 19810.18
    ACD/LogD (pH 7.4): 5.37
    ACD/BCF (pH 7.4): 7067.33
    ACD/KOC (pH 7.4): 19810.18
    Polar Surface Area: 53 Å2
    Polarizability: 43.0±0.5 10-24cm3
    Surface Tension: 45.7±3.0 dyne/cm
    Molar Volume: 321.3±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) =  5.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-009  (Modified Grain method)
    Subcooled liquid VP: 9.66E-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):  0.09211
       log Kow used: 5.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.091013 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.879E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.48  (KowWin est)
  Log Kaw used:  -8.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.590
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1196
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3036  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4592  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4271
   Biowin6 (MITI Non-Linear Model):   0.2069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9229
 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):  1.29E-005 Pa (9.66E-008 mm Hg)
  Log Koa (Koawin est  ): 13.590
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.233 
       Octanol/air (Koa) model:  9.55 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.894 
       Mackay model           :  0.949 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.3467 E-12 cm3/molecule-sec
      Half-Life =     0.321 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.849 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.921 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.034E+004
      Log Koc:  4.606 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.926E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.140  years  
  Kb Half-Life at pH 7:      11.405  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.679 (BCF = 477.4)
       log Kow used: 5.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.963E+006  hours   (2.485E+005 days)
    Half-Life from Model Lake : 6.505E+007  hours   (2.71E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              88.02  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.28  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       0.0111          7.7          1000       
   Water     5.67            900          1000       
   Soil      59.4            1.8e+003     1000       
   Sediment  34.9            8.1e+003     0          
     Persistence Time: 2.65e+003 hr

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