ChemSpider 2D Image | Ethyl 3,4-bis(benzyloxy)benzoate | C23H22O4

Ethyl 3,4-bis(benzyloxy)benzoate

  • Molecular FormulaC23H22O4
  • Average mass362.418 Da
  • Monoisotopic mass362.151794 Da
  • ChemSpider ID9500886

More details:

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

3,4-Bis(benzyloxy)benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4-bis(phenylmethoxy)-, ethyl ester [ACD/Index Name]
Ethyl 3,4-bis(benzyloxy)benzoate [ACD/IUPAC Name]
Ethyl-3,4-bis(benzyloxy)benzoat [German] [ACD/IUPAC Name]
174398-83-5 [RN]
3-Oxabicyclo[3.2.0]heptane-2,4-dione [ACD/Index Name] [ACD/IUPAC Name]
Cyclobutane-1,2-dicarboxylic anhydride
ethyl 3,4-bis(phenylmethoxy)benzoate
Ethyl 3,4-dibenzyloxybenzoate
Ethyl3,4-bis(benzyloxy)benzoate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 508.7±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.9±3.0 kJ/mol
    Flash Point: 221.4±27.4 °C
    Index of Refraction: 1.585
    Molar Refractivity: 105.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.91
    ACD/LogD (pH 5.5): 5.40
    ACD/BCF (pH 5.5): 7455.94
    ACD/KOC (pH 5.5): 20583.92
    ACD/LogD (pH 7.4): 5.40
    ACD/BCF (pH 7.4): 7455.94
    ACD/KOC (pH 7.4): 20583.92
    Polar Surface Area: 45 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 44.6±3.0 dyne/cm
    Molar Volume: 313.2±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):  463.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.85E-009  (Modified Grain method)
    Subcooled liquid VP: 2.32E-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):  0.1325
       log Kow used: 5.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0080656 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-009  atm-m3/mole
   Group Method:   2.68E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.105E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.38  (KowWin est)
  Log Kaw used:  -7.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.747
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2692
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4662  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7178  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4134
   Biowin6 (MITI Non-Linear Model):   0.2527
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4915
 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):  3.09E-005 Pa (2.32E-007 mm Hg)
  Log Koa (Koawin est  ): 12.747
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.097 
       Octanol/air (Koa) model:  1.37 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.778 
       Mackay model           :  0.886 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.7597 E-12 cm3/molecule-sec
      Half-Life =     0.372 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.463 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.832 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.197E+005
      Log Koc:  5.078 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.458E-003  L/mol-sec
  Kb Half-Life at pH 8:       4.024  years  
  Kb Half-Life at pH 7:      40.243  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.443 (BCF = 2770)
       log Kow used: 5.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.159E+005  hours   (1.733E+004 days)
    Half-Life from Model Lake : 4.537E+006  hours   (1.891E+005 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       0.052           8.93         1000       
   Water     6.63            900          1000       
   Soil      59.8            1.8e+003     1000       
   Sediment  33.5            8.1e+003     0          
     Persistence Time: 2.33e+003 hr

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