ChemSpider 2D Image | Ethyl 2-[4-(benzyloxy)phenoxy]propanoate | C18H20O4

Ethyl 2-[4-(benzyloxy)phenoxy]propanoate

  • Molecular FormulaC18H20O4
  • Average mass300.349 Da
  • Monoisotopic mass300.136169 Da
  • ChemSpider ID2756052

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

2-[4-(Benzyloxy)phénoxy]propanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 2-[4-(benzyloxy)phenoxy]propanoate [ACD/IUPAC Name]
Ethyl-2-[4-(benzyloxy)phenoxy]propanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2-[4-(phenylmethoxy)phenoxy]-, ethyl ester [ACD/Index Name]
63650-08-8 [RN]
Ethyl 2-(4-(benzyloxy)phenoxy)propanoate
ethyl 2-(4-benzyloxyphenoxy)propanoate
Ethyl 2-(4-benzyloxyphenoxy)propionate
ethyl-2-(4-benzyloxyphenoxy)propionate
MFCD04125290 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Bionet2_001637 [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: 417.9±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.1±3.0 kJ/mol
    Flash Point: 182.8±23.2 °C
    Index of Refraction: 1.542
    Molar Refractivity: 84.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.91
    ACD/LogD (pH 5.5): 4.01
    ACD/BCF (pH 5.5): 660.87
    ACD/KOC (pH 5.5): 3632.81
    ACD/LogD (pH 7.4): 4.01
    ACD/BCF (pH 7.4): 660.87
    ACD/KOC (pH 7.4): 3632.81
    Polar Surface Area: 45 Å2
    Polarizability: 33.4±0.5 10-24cm3
    Surface Tension: 40.0±3.0 dyne/cm
    Molar Volume: 268.0±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-006  (Modified Grain method)
    Subcooled liquid VP: 2.08E-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):  2.539
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.64686 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.52E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.207E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -5.733  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.043
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1706
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5814  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8025  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5706
   Biowin6 (MITI Non-Linear Model):   0.5675
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4169
 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):  0.00277 Pa (2.08E-005 mm Hg)
  Log Koa (Koawin est  ): 10.043
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00108 
       Octanol/air (Koa) model:  0.00271 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0376 
       Mackay model           :  0.0796 
       Octanol/air (Koa) model:  0.178 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.6411 E-12 cm3/molecule-sec
      Half-Life =     0.309 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.705 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0586 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5131
      Log Koc:  3.710 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.196E-001  L/mol-sec
  Kb Half-Life at pH 8:      67.063  days   
  Kb Half-Life at pH 7:       1.836  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.620 (BCF = 417)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  4.52E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.245E+004  hours   (935.4 days)
    Half-Life from Model Lake : 2.451E+005  hours   (1.021E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       0.148           7.41         1000       
   Water     13.4            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  6.52            8.1e+003     0          
     Persistence Time: 1.42e+003 hr

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