ChemSpider 2D Image | Ethyl 4-[2-(4-ethoxyphenyl)-4-oxo-3-phenoxy-1-azetidinyl]benzoate | C26H25NO5

Ethyl 4-[2-(4-ethoxyphenyl)-4-oxo-3-phenoxy-1-azetidinyl]benzoate

  • Molecular FormulaC26H25NO5
  • Average mass431.480 Da
  • Monoisotopic mass431.173279 Da
  • ChemSpider ID2209726

More details:






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

4-[2-(4-Éthoxyphényl)-4-oxo-3-phénoxy-1-azétidinyl]benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[2-(4-ethoxyphenyl)-4-oxo-3-phenoxy-1-azetidinyl]-, ethyl ester [ACD/Index Name]
Ethyl 4-[2-(4-ethoxyphenyl)-4-oxo-3-phenoxy-1-azetidinyl]benzoate [ACD/IUPAC Name]
Ethyl-4-[2-(4-ethoxyphenyl)-4-oxo-3-phenoxy-1-azetidinyl]benzoat [German] [ACD/IUPAC Name]
4-[2-(4-Ethoxy-phenyl)-4-oxo-3-phenoxy-azetidin-1-yl]-benzoic acid ethyl ester
524000-61-1 [RN]
ethyl 4-(2-(4-ethoxyphenyl)-4-oxo-3-phenoxyazetidin-1-yl)benzoate
ethyl 4-[2-(4-ethoxyphenyl)-4-oxo-3-phenoxyazetidin-1-yl]benzoate
ethyl 4-[4-(4-ethoxyphenyl)-2-oxo-3-phenoxyazetidinyl]benzoate

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

A2849/0120262 [DBID]
TimTec1_003749 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 654.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.4±3.0 kJ/mol
Flash Point: 349.5±31.5 °C
Index of Refraction: 1.602
Molar Refractivity: 120.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.14
ACD/LogD (pH 5.5): 4.76
ACD/BCF (pH 5.5): 2455.55
ACD/KOC (pH 5.5): 9295.31
ACD/LogD (pH 7.4): 4.76
ACD/BCF (pH 7.4): 2455.55
ACD/KOC (pH 7.4): 9295.31
Polar Surface Area: 65 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 351.3±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-012  (Modified Grain method)
    Subcooled liquid VP: 4.68E-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):  0.2717
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.072578 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.26E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.033E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -11.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.932
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3184
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2374  (months      )
   Biowin4 (Primary Survey Model) :   3.8187  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4985
   Biowin6 (MITI Non-Linear Model):   0.2041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2609
 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):  6.24E-008 Pa (4.68E-010 mm Hg)
  Log Koa (Koawin est  ): 15.932
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  48.1 
       Octanol/air (Koa) model:  2.1E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.9728 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.808 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    :  4.169E+004
      Log Koc:  4.620 

 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 = 2.776 (BCF = 597.6)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  9.26E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.313E+010  hours   (5.472E+008 days)
    Half-Life from Model Lake : 1.433E+011  hours   (5.97E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       0.00125         3.62         1000       
   Water     7.71            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  7.79            1.3e+004     0          
     Persistence Time: 3.07e+003 hr




                    

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