ChemSpider 2D Image | 4-(Benzyloxy)phenyl 3-methylbenzoate | C21H18O3

4-(Benzyloxy)phenyl 3-methylbenzoate

  • Molecular FormulaC21H18O3
  • Average mass318.366 Da
  • Monoisotopic mass318.125580 Da
  • ChemSpider ID463713

More details:






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

3-Méthylbenzoate de 4-(benzyloxy)phényle [French] [ACD/IUPAC Name]
4-(Benzyloxy)phenyl 3-methylbenzoate [ACD/IUPAC Name]
4-(Benzyloxy)phenyl-3-methylbenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 3-methyl-, 4-(phenylmethoxy)phenyl ester [ACD/Index Name]
m-Toluic acid, 4-benzyloxyphenyl ester
(4-phenylmethoxyphenyl) 3-methylbenzoate
324776-21-8 [RN]
3-Methyl-benzoic acid 4-benzyloxy-phenyl ester
5162118
5162-11-8 [RN]
More...

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

AG-205/06984060 [DBID]
ZINC00285358 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 483.2±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.8±3.0 kJ/mol
Flash Point: 208.4±21.4 °C
Index of Refraction: 1.602
Molar Refractivity: 93.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.82
ACD/LogD (pH 5.5): 5.41
ACD/BCF (pH 5.5): 7601.76
ACD/KOC (pH 5.5): 20871.28
ACD/LogD (pH 7.4): 5.41
ACD/BCF (pH 7.4): 7601.76
ACD/KOC (pH 7.4): 20871.28
Polar Surface Area: 36 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 45.5±3.0 dyne/cm
Molar Volume: 273.8±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) =  5.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.61E-008  (Modified Grain method)
    Subcooled liquid VP: 1.73E-006 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):  0.2432
       log Kow used: 5.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.053262 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.76E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.311E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.38  (KowWin est)
  Log Kaw used:  -5.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.939
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0848
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5249  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6308  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3965
   Biowin6 (MITI Non-Linear Model):   0.2401
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2156
 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):  0.000231 Pa (1.73E-006 mm Hg)
  Log Koa (Koawin est  ): 10.939
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.013 
       Octanol/air (Koa) model:  0.0213 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.32 
       Mackay model           :  0.51 
       Octanol/air (Koa) model:  0.631 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.6524 E-12 cm3/molecule-sec
      Half-Life =     0.373 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.480 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.415 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.841E+004
      Log Koc:  4.894 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.360E-002  L/mol-sec
  Kb Half-Life at pH 8:      95.958  days   
  Kb Half-Life at pH 7:       2.627  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.443 (BCF = 2775)
       log Kow used: 5.38 (estimated)

 Volatilization from Water:
    Henry LC:  6.76E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.546E+004  hours   (644 days)
    Half-Life from Model Lake : 1.688E+005  hours   (7032 days)

 Removal In Wastewater Treatment:
    Total removal:              86.57  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.83  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       0.136           8.96         1000       
   Water     7.47            900          1000       
   Soil      54.6            1.8e+003     1000       
   Sediment  37.8            8.1e+003     0          
     Persistence Time: 1.99e+003 hr




                    

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