ChemSpider 2D Image | Benzyl 4-[2-(2-methoxyphenoxy)acetoxy]benzoate | C23H20O6

Benzyl 4-[2-(2-methoxyphenoxy)acetoxy]benzoate

  • Molecular FormulaC23H20O6
  • Average mass392.401 Da
  • Monoisotopic mass392.125977 Da
  • ChemSpider ID1009158

More details:

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

4-[2-(2-Méthoxyphénoxy)acétoxy]benzoate de benzyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[2-(2-methoxyphenoxy)acetyl]oxy]-, phenylmethyl ester [ACD/Index Name]
Benzyl 4-[2-(2-methoxyphenoxy)acetoxy]benzoate [ACD/IUPAC Name]
Benzyl-4-[2-(2-methoxyphenoxy)acetoxy]benzoat [German] [ACD/IUPAC Name]
4-[benzyloxycarbonyl]phenyl 2-(2-methoxyphenoxy)acetate
benzyl 4-{[(2-methoxyphenoxy)acetyl]oxy}benzoate
benzyl 4-{[2-(2-methoxyphenoxy)acetyl]oxy}benzoate

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

ZINC00959377 [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: 553.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.5±3.0 kJ/mol
Flash Point: 241.1±28.8 °C
Index of Refraction: 1.586
Molar Refractivity: 106.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 5.00
ACD/LogD (pH 5.5): 4.87
ACD/BCF (pH 5.5): 2950.04
ACD/KOC (pH 5.5): 10599.82
ACD/LogD (pH 7.4): 4.87
ACD/BCF (pH 7.4): 2950.04
ACD/KOC (pH 7.4): 10599.82
Polar Surface Area: 71 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 47.4±3.0 dyne/cm
Molar Volume: 318.1±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.21E-009  (Modified Grain method)
    Subcooled liquid VP: 1.35E-007 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):  1.478
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11322 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.11E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.471E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -8.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.542
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3010
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5182  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8986  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7236
   Biowin6 (MITI Non-Linear Model):   0.6505
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4525
 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):  1.8E-005 Pa (1.35E-007 mm Hg)
  Log Koa (Koawin est  ): 12.542
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.167 
       Octanol/air (Koa) model:  0.855 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.858 
       Mackay model           :  0.93 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.1865 E-12 cm3/molecule-sec
      Half-Life =     0.379 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.554 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.894 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.755E+004
      Log Koc:  4.244 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.601E+001  L/mol-sec
  Kb Half-Life at pH 8:       4.184  hours  
  Kb Half-Life at pH 7:       1.743  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.332 (BCF = 215)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  6.11E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.898E+007  hours   (7.909E+005 days)
    Half-Life from Model Lake : 2.071E+008  hours   (8.628E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       0.00381         9.11         1000       
   Water     11.1            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  2.27            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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