ChemSpider 2D Image | Methyl 3-{2-[4-(benzyloxy)phenoxy]ethoxy}benzoate | C23H22O5

Methyl 3-{2-[4-(benzyloxy)phenoxy]ethoxy}benzoate

  • Molecular FormulaC23H22O5
  • Average mass378.418 Da
  • Monoisotopic mass378.146729 Da
  • ChemSpider ID17929374

More details:

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

3-{2-[4-(Benzyloxy)phénoxy]éthoxy}benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-[2-[4-(phenylmethoxy)phenoxy]ethoxy]-, methyl ester [ACD/Index Name]
Methyl 3-{2-[4-(benzyloxy)phenoxy]ethoxy}benzoate [ACD/IUPAC Name]
Methyl-3-{2-[4-(benzyloxy)phenoxy]ethoxy}benzoat [German] [ACD/IUPAC Name]
[937602-29-4] [RN]
937602-29-4 [RN]
HA-0830
Methyl 3-(2-(4-(benzyloxy)phenoxy)ethoxy)benzoate
METHYL 3-(2-[4-(BENZYLOXY)PHENOXY]ETHOXY)BENZOATE
methyl 3-[2-(4-phenylmethoxyphenoxy)ethoxy]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: 539.7±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.7±3.0 kJ/mol
    Flash Point: 235.0±27.4 °C
    Index of Refraction: 1.580
    Molar Refractivity: 106.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 5.38
    ACD/LogD (pH 5.5): 5.42
    ACD/BCF (pH 5.5): 7727.56
    ACD/KOC (pH 5.5): 21117.93
    ACD/LogD (pH 7.4): 5.42
    ACD/BCF (pH 7.4): 7727.56
    ACD/KOC (pH 7.4): 21117.93
    Polar Surface Area: 54 Å2
    Polarizability: 42.3±0.5 10-24cm3
    Surface Tension: 44.6±3.0 dyne/cm
    Molar Volume: 320.9±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) =  5.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-009  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  0.09584
       log Kow used: 5.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013285 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.63E-011  atm-m3/mole
   Group Method:   2.87E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.159E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.43  (KowWin est)
  Log Kaw used:  -8.638  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.068
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2654
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3508  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7670  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6661
   Biowin6 (MITI Non-Linear Model):   0.5819
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4846
 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):  1.55E-005 Pa (1.16E-007 mm Hg)
  Log Koa (Koawin est  ): 14.068
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.194 
       Octanol/air (Koa) model:  28.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.875 
       Mackay model           :  0.939 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.1330 E-12 cm3/molecule-sec
      Half-Life =     0.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.667 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.907 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.162E+005
      Log Koc:  5.335 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.483E-002  L/mol-sec
  Kb Half-Life at pH 8:     123.732  days   
  Kb Half-Life at pH 7:       3.388  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.481 (BCF = 3029)
       log Kow used: 5.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.969E+005  hours   (1.654E+004 days)
    Half-Life from Model Lake : 4.329E+006  hours   (1.804E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              87.33  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.59  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       0.0619          5.33         1000       
   Water     6.78            900          1000       
   Soil      55.3            1.8e+003     1000       
   Sediment  37.8            8.1e+003     0          
     Persistence Time: 2.18e+003 hr

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