ChemSpider 2D Image | 4-(Ethoxycarbonyl)benzyl 4-[(2-methoxyphenoxy)methyl]benzoate | C25H24O6

4-(Ethoxycarbonyl)benzyl 4-[(2-methoxyphenoxy)methyl]benzoate

  • Molecular FormulaC25H24O6
  • Average mass420.454 Da
  • Monoisotopic mass420.157288 Da
  • ChemSpider ID1025500

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

4-(Ethoxycarbonyl)benzyl 4-[(2-methoxyphenoxy)methyl]benzoate [ACD/IUPAC Name]
4-(Ethoxycarbonyl)benzyl-4-[(2-methoxyphenoxy)methyl]benzoat [German] [ACD/IUPAC Name]
4-[(2-Méthoxyphénoxy)méthyl]benzoate de 4-(éthoxycarbonyl)benzyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(2-methoxyphenoxy)methyl]-, [4-(ethoxycarbonyl)phenyl]methyl ester [ACD/Index Name]
(4-ethoxycarbonylphenyl)methyl 4-[(2-methoxyphenoxy)methyl]benzoate
[4-(ethoxycarbonyl)phenyl]methyl 4-[(2-methoxyphenoxy)methyl]benzoate
4-(ethoxycarbonyl)benzyl 4-((2-methoxyphenoxy)methyl)benzoate
673440-35-2 [RN]
AC1LOCB7
AGN-PC-0K25NP
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/41608895 [DBID]
ZINC00992737 [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: 565.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.9±3.0 kJ/mol
    Flash Point: 243.6±30.2 °C
    Index of Refraction: 1.579
    Molar Refractivity: 116.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 5.87
    ACD/LogD (pH 5.5): 5.43
    ACD/BCF (pH 5.5): 7924.52
    ACD/KOC (pH 5.5): 21501.82
    ACD/LogD (pH 7.4): 5.43
    ACD/BCF (pH 7.4): 7924.52
    ACD/KOC (pH 7.4): 21501.82
    Polar Surface Area: 71 Å2
    Polarizability: 46.3±0.5 10-24cm3
    Surface Tension: 46.0±3.0 dyne/cm
    Molar Volume: 351.1±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) =  5.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.75E-010  (Modified Grain method)
    Subcooled liquid VP: 3.53E-008 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):  0.08036
       log Kow used: 5.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014008 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.77E-012  atm-m3/mole
   Group Method:   9.09E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.959E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.22  (KowWin est)
  Log Kaw used:  -9.558  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.778
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1596
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4342  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8533  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5766
   Biowin6 (MITI Non-Linear Model):   0.3979
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2428
 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):  4.71E-006 Pa (3.53E-008 mm Hg)
  Log Koa (Koawin est  ): 14.778
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.637 
       Octanol/air (Koa) model:  147 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.958 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.4167 E-12 cm3/molecule-sec
      Half-Life =     0.340 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.085 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.607E+004
      Log Koc:  4.749 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.255E-001  L/mol-sec
  Kb Half-Life at pH 8:      35.580  days   
  Kb Half-Life at pH 7:     355.802  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.316 (BCF = 2068)
       log Kow used: 5.22 (estimated)

 Volatilization from Water:
    Henry LC:  9.09E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.321E+008  hours   (5.503E+006 days)
    Half-Life from Model Lake : 1.441E+009  hours   (6.003E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              83.55  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    82.84  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       0.00169         8.17         1000       
   Water     7.01            900          1000       
   Soil      67.4            1.8e+003     1000       
   Sediment  25.6            8.1e+003     0          
     Persistence Time: 2.43e+003 hr

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