ChemSpider 2D Image | 2-[4-(Benzoyloxy)phenyl]-2-oxoethyl 3,4,5-trimethoxybenzoate | C25H22O8

2-[4-(Benzoyloxy)phenyl]-2-oxoethyl 3,4,5-trimethoxybenzoate

  • Molecular FormulaC25H22O8
  • Average mass450.437 Da
  • Monoisotopic mass450.131470 Da
  • ChemSpider ID1025641

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

2-[4-(Benzoyloxy)phenyl]-2-oxoethyl 3,4,5-trimethoxybenzoate [ACD/IUPAC Name]
2-[4-(Benzoyloxy)phenyl]-2-oxoethyl-3,4,5-trimethoxybenzoat [German] [ACD/IUPAC Name]
3,4,5-Triméthoxybenzoate de 2-[4-(benzoyloxy)phényl]-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trimethoxy-, 2-[4-(benzoyloxy)phenyl]-2-oxoethyl ester [ACD/Index Name]
[2-(4-benzoyloxyphenyl)-2-oxoethyl] 3,4,5-trimethoxybenzoate
2-(4-(benzoyloxy)phenyl)-2-oxoethyl 3,4,5-trimethoxybenzoate
3,4,5-Trimethoxy-benzoic acid 2-(4-benzoyloxy-phenyl)-2-oxo-ethyl ester
4-[2-(3,4,5-trimethoxyphenylcarbonyloxy)acetyl]phenyl benzoate
524045-42-9 [RN]
AC1LOCNJ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/41945187 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 584.7±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.4±3.0 kJ/mol
    Flash Point: 251.5±28.2 °C
    Index of Refraction: 1.580
    Molar Refractivity: 119.3±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 4.84
    ACD/LogD (pH 5.5): 4.50
    ACD/BCF (pH 5.5): 1549.71
    ACD/KOC (pH 5.5): 6686.21
    ACD/LogD (pH 7.4): 4.50
    ACD/BCF (pH 7.4): 1549.71
    ACD/KOC (pH 7.4): 6686.21
    Polar Surface Area: 97 Å2
    Polarizability: 47.3±0.5 10-24cm3
    Surface Tension: 47.2±3.0 dyne/cm
    Molar Volume: 358.7±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.19E-011  (Modified Grain method)
    Subcooled liquid VP: 4.63E-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):  2.571
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.83811 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.659E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -12.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.412
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4121
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3093  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8698  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9040
   Biowin6 (MITI Non-Linear Model):   0.7359
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2777
 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):  6.17E-007 Pa (4.63E-009 mm Hg)
  Log Koa (Koawin est  ): 15.412
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.86 
       Octanol/air (Koa) model:  634 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.5841 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.395 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9078
      Log Koc:  3.958 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.669E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.186  days   
  Kb Half-Life at pH 7:      21.864  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.949 (BCF = 8.888)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.718E+010  hours   (3.216E+009 days)
    Half-Life from Model Lake :  8.42E+011  hours   (3.508E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       3.32e-005       4.79         1000       
   Water     12.1            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.466           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

    Click to predict properties on the Chemicalize site


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