ChemSpider 2D Image | Methyl 4-(4-methoxybenzoyl)benzoate | C16H14O4

Methyl 4-(4-methoxybenzoyl)benzoate

  • Molecular FormulaC16H14O4
  • Average mass270.280 Da
  • Monoisotopic mass270.089203 Da
  • ChemSpider ID226287

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

4-(4-Méthoxybenzoyl)benzoate de méthyle [French] [ACD/IUPAC Name]
4-(4-Methoxy-benzoyl)-benzoic acid ; methyl ester
71616-84-7 [RN]
Benzoic acid, 4-(4-methoxybenzoyl)-, methyl ester [ACD/Index Name]
Methyl 4-(4-methoxybenzoyl)benzoate [ACD/IUPAC Name]
Methyl-4-(4-methoxybenzoyl)benzoat [German] [ACD/IUPAC Name]
Methyl-4'-methoxybenzophenone-4-carboxylate
4-(4-Methoxy-benzoyl)-benzoic acid
4-(4-methoxy-benzoyl)benzoic acid methyl ester
4-(4-methoxybenzoyl)Benzoic acid methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCIOpen2_005038 [DBID]
NSC86530 [DBID]
ZINC01556194 [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: 424.2±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.9±3.0 kJ/mol
    Flash Point: 188.8±24.6 °C
    Index of Refraction: 1.563
    Molar Refractivity: 74.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.64
    ACD/LogD (pH 5.5): 3.56
    ACD/BCF (pH 5.5): 300.30
    ACD/KOC (pH 5.5): 2065.59
    ACD/LogD (pH 7.4): 3.56
    ACD/BCF (pH 7.4): 300.30
    ACD/KOC (pH 7.4): 2065.59
    Polar Surface Area: 53 Å2
    Polarizability: 29.5±0.5 10-24cm3
    Surface Tension: 43.3±3.0 dyne/cm
    Molar Volume: 229.4±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-006  (Modified Grain method)
    Subcooled liquid VP: 2.84E-005 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):  44.07
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  143.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.40E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.163E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -7.519  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.579
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9318
   Biowin2 (Non-Linear Model)     :   0.9936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6615  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7416  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6313
   Biowin6 (MITI Non-Linear Model):   0.5806
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1285
 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):  0.00379 Pa (2.84E-005 mm Hg)
  Log Koa (Koawin est  ): 10.579
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000792 
       Octanol/air (Koa) model:  0.00931 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0278 
       Mackay model           :  0.0596 
       Octanol/air (Koa) model:  0.427 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.0432 E-12 cm3/molecule-sec
      Half-Life =     0.508 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.099 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0437 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  359.4
      Log Koc:  2.556 

 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 = 0.819 (BCF = 6.587)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  7.4E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.301E+006  hours   (5.42E+004 days)
    Half-Life from Model Lake : 1.419E+007  hours   (5.913E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       0.00575         12.2         1000       
   Water     12.7            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.331           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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