ChemSpider 2D Image | Methyl 4-[(4-methylbenzyl)oxy]benzoate | C16H16O3

Methyl 4-[(4-methylbenzyl)oxy]benzoate

  • Molecular FormulaC16H16O3
  • Average mass256.296 Da
  • Monoisotopic mass256.109955 Da
  • ChemSpider ID1229429

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

4-[(4-Méthylbenzyl)oxy]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(4-methylphenyl)methoxy]-, methyl ester [ACD/Index Name]
Methyl 4-[(4-methylbenzyl)oxy]benzoate [ACD/IUPAC Name]
Methyl-4-[(4-methylbenzyl)oxy]benzoat [German] [ACD/IUPAC Name]
4-(4-Methyl-benzyloxy)-benzoic acid methyl ester
62290-48-6 [RN]
9N-051
AC1LSJ5C
AGN-PC-0K5YIV
CTK5B4868
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01403588 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 387.6±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.7±3.0 kJ/mol
    Flash Point: 163.3±16.9 °C
    Index of Refraction: 1.562
    Molar Refractivity: 74.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.39
    ACD/LogD (pH 5.5): 4.06
    ACD/BCF (pH 5.5): 712.66
    ACD/KOC (pH 5.5): 3834.39
    ACD/LogD (pH 7.4): 4.06
    ACD/BCF (pH 7.4): 712.66
    ACD/KOC (pH 7.4): 3834.39
    Polar Surface Area: 36 Å2
    Polarizability: 29.3±0.5 10-24cm3
    Surface Tension: 41.2±3.0 dyne/cm
    Molar Volume: 228.3±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-005  (Modified Grain method)
    Subcooled liquid VP: 9.89E-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):  6.062
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3903 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-007  atm-m3/mole
   Group Method:   2.03E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.233E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -5.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.286
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9863
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6400  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7155  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5405
   Biowin6 (MITI Non-Linear Model):   0.5146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0362
 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):  0.0132 Pa (9.89E-005 mm Hg)
  Log Koa (Koawin est  ): 9.286
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000228 
       Octanol/air (Koa) model:  0.000474 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00815 
       Mackay model           :  0.0179 
       Octanol/air (Koa) model:  0.0366 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.1613 E-12 cm3/molecule-sec
      Half-Life =     0.558 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.698 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.013 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3595
      Log Koc:  3.556 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.537E-003  L/mol-sec
  Kb Half-Life at pH 8:       4.841  years  
  Kb Half-Life at pH 7:      48.405  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.506 (BCF = 320.9)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       4619  hours   (192.5 days)
    Half-Life from Model Lake : 5.052E+004  hours   (2105 days)

 Removal In Wastewater Treatment:
    Total removal:              37.87  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.353           13.4         1000       
   Water     15.1            900          1000       
   Soil      79.4            1.8e+003     1000       
   Sediment  5.17            8.1e+003     0          
     Persistence Time: 1.26e+003 hr

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