ChemSpider 2D Image | Ethyl 4-[3-(4-methoxyphenoxy)-2-(2-methoxyphenyl)-4-oxo-1-azetidinyl]benzoate | C26H25NO6

Ethyl 4-[3-(4-methoxyphenoxy)-2-(2-methoxyphenyl)-4-oxo-1-azetidinyl]benzoate

  • Molecular FormulaC26H25NO6
  • Average mass447.480 Da
  • Monoisotopic mass447.168182 Da
  • ChemSpider ID2216146

More details:






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

4-[3-(4-Méthoxyphénoxy)-2-(2-méthoxyphényl)-4-oxo-1-azétidinyl]benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[3-(4-methoxyphenoxy)-2-(2-methoxyphenyl)-4-oxo-1-azetidinyl]-, ethyl ester [ACD/Index Name]
Ethyl 4-[3-(4-methoxyphenoxy)-2-(2-methoxyphenyl)-4-oxo-1-azetidinyl]benzoate [ACD/IUPAC Name]
Ethyl-4-[3-(4-methoxyphenoxy)-2-(2-methoxyphenyl)-4-oxo-1-azetidinyl]benzoat [German] [ACD/IUPAC Name]
4-[3-(4-Methoxy-phenoxy)-2-(2-methoxy-phenyl)-4-oxo-azetidin-1-yl]-benzoic acid ethyl ester
571161-58-5 [RN]
ethyl 4-(3-(4-methoxyphenoxy)-2-(2-methoxyphenyl)-4-oxoazetidin-1-yl)benzoate
ethyl 4-[3-(4-methoxyphenoxy)-2-(2-methoxyphenyl)-4-oxoazetidin-1-yl]benzoate
ethyl 4-[4-(2-methoxyphenyl)-3-(4-methoxyphenoxy)-2-oxoazetidinyl]benzoate

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

A3241/0137676 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 666.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.0±3.0 kJ/mol
Flash Point: 357.1±31.5 °C
Index of Refraction: 1.598
Molar Refractivity: 122.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 1479.44
ACD/KOC (pH 5.5): 6467.76
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1479.44
ACD/KOC (pH 7.4): 6467.76
Polar Surface Area: 74 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 358.8±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.04E-013  (Modified Grain method)
    Subcooled liquid VP: 2.28E-010 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):  0.4827
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12197 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.13E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.807E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -12.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.873
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3146
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1219  (months      )
   Biowin4 (Primary Survey Model) :   3.8679  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5889
   Biowin6 (MITI Non-Linear Model):   0.2630
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3112
 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):  3.04E-008 Pa (2.28E-010 mm Hg)
  Log Koa (Koawin est  ): 16.873
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  98.7 
       Octanol/air (Koa) model:  1.83E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.5557 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.020 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.221E+004
      Log Koc:  4.859 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.327E-001  L/mol-sec
  Kb Half-Life at pH 8:      60.434  days   
  Kb Half-Life at pH 7:       1.655  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.461 (BCF = 288.8)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  4.13E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.999E+011  hours   (1.25E+010 days)
    Half-Life from Model Lake : 3.271E+012  hours   (1.363E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       0.000126        4.04         1000       
   Water     8.36            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  3.2             1.3e+004     0          
     Persistence Time: 2.95e+003 hr




                    

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