ChemSpider 2D Image | Methyl 4-benzoylbenzoate | C15H12O3

Methyl 4-benzoylbenzoate

  • Molecular FormulaC15H12O3
  • Average mass240.254 Da
  • Monoisotopic mass240.078644 Da
  • ChemSpider ID310368

More details:

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

4-Benzoylbenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-benzoyl-, methyl ester [ACD/Index Name]
Benzoic acid, p-benzoyl-, methyl ester
Methyl 4-benzophenonecarboxylate
Methyl 4-benzoylbenzoate [ACD/IUPAC Name]
Methyl p-benzoyl benzoate
Methyl-4-benzoylbenzoat [German] [ACD/IUPAC Name]
4-benzoylbenzoic acid methyl ester
4-benzoyl-benzoic acid methyl ester
4-Carbomethoxybenzophenone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC409445 [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: 380.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.8±3.0 kJ/mol
Flash Point: 168.8±23.2 °C
Index of Refraction: 1.574
Molar Refractivity: 67.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 3.33
ACD/BCF (pH 5.5): 198.17
ACD/KOC (pH 5.5): 1533.99
ACD/LogD (pH 7.4): 3.33
ACD/BCF (pH 7.4): 198.17
ACD/KOC (pH 7.4): 1533.99
Polar Surface Area: 43 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 205.4±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000104 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):  75.98
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  270.41 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.366E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -6.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.272
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9423
   Biowin2 (Non-Linear Model)     :   0.9935
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8080  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7127  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5332
   Biowin6 (MITI Non-Linear Model):   0.4925
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1042
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0139 Pa (0.000104 mm Hg)
  Log Koa (Koawin est  ): 9.272
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000216 
       Octanol/air (Koa) model:  0.000459 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00775 
       Mackay model           :  0.017 
       Octanol/air (Koa) model:  0.0354 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.3882 E-12 cm3/molecule-sec
      Half-Life =     4.479 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    53.744 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0124 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  504.9
      Log Koc:  2.703 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.697E-001  L/mol-sec
  Kb Half-Life at pH 8:      21.701  days   
  Kb Half-Life at pH 7:     217.011  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.756 (BCF = 5.707)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.26E+004  hours   (3025 days)
    Half-Life from Model Lake : 7.922E+005  hours   (3.301E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       0.207           107          1000       
   Water     17.3            360          1000       
   Soil      82.2            720          1000       
   Sediment  0.279           3.24e+003    0          
     Persistence Time: 751 hr

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