ChemSpider 2D Image | 1-[2-(4-Ethoxy-3-methoxyphenyl)-4-oxo-1-azetidinyl]-N-(4-methoxyphenyl)cyclohexanecarboxamide | C26H32N2O5

1-[2-(4-Ethoxy-3-methoxyphenyl)-4-oxo-1-azetidinyl]-N-(4-methoxyphenyl)cyclohexanecarboxamide

  • Molecular FormulaC26H32N2O5
  • Average mass452.543 Da
  • Monoisotopic mass452.231110 Da
  • ChemSpider ID2706097

More details:






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

1-[2-(4-Ethoxy-3-methoxyphenyl)-4-oxo-1-azetidinyl]-N-(4-methoxyphenyl)cyclohexancarboxamid [German] [ACD/IUPAC Name]
1-[2-(4-Ethoxy-3-methoxyphenyl)-4-oxo-1-azetidinyl]-N-(4-methoxyphenyl)cyclohexanecarboxamide [ACD/IUPAC Name]
1-[2-(4-Éthoxy-3-méthoxyphényl)-4-oxo-1-azétidinyl]-N-(4-méthoxyphényl)cyclohexanecarboxamide [French] [ACD/IUPAC Name]
Cyclohexanecarboxamide, 1-[2-(4-ethoxy-3-methoxyphenyl)-4-oxo-1-azetidinyl]-N-(4-methoxyphenyl)- [ACD/Index Name]
{[4-(4-ethoxy-3-methoxyphenyl)-2-oxoazetidinyl]cyclohexyl}-N-(4-methoxyphenyl)carboxamide
1-[2-(4-Ethoxy-3-methoxy-phenyl)-4-oxo-azetidin-1-yl]-cyclohexanecarboxylic acid (4-methoxy-phenyl)-amide
1-[2-(4-ETHOXY-3-METHOXYPHENYL)-4-OXOAZETIDIN-1-YL]-N-(4-METHOXYPHENYL)CYCLOHEXANE-1-CARBOXAMIDE
1-[2-(4-ethoxy-3-methoxyphenyl)-4-oxoazetidin-1-yl]-N-(4-methoxyphenyl)cyclohexanecarboxamide

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

A2825/0119329 [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: 672.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.7±3.0 kJ/mol
Flash Point: 360.3±31.5 °C
Index of Refraction: 1.600
Molar Refractivity: 126.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 3.63
ACD/BCF (pH 5.5): 336.33
ACD/KOC (pH 5.5): 2240.04
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 336.35
ACD/KOC (pH 7.4): 2240.19
Polar Surface Area: 77 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 53.1±3.0 dyne/cm
Molar Volume: 368.4±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  639.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-014  (Modified Grain method)
    Subcooled liquid VP: 6.94E-012 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):  0.8952
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.4076 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.54E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.517E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -12.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.734
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1642
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7042  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6836  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4891
   Biowin6 (MITI Non-Linear Model):   0.1994
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6676
 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):  9.25E-010 Pa (6.94E-012 mm Hg)
  Log Koa (Koawin est  ): 16.734
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.24E+003 
       Octanol/air (Koa) model:  1.33E+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 = 100.3393 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.279 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    :  3.223E+004
      Log Koc:  4.508 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.190 (BCF = 154.8)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.54E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.904E+011  hours   (2.043E+010 days)
    Half-Life from Model Lake : 5.349E+012  hours   (2.229E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       0.00106         2.56         1000       
   Water     4.45            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.971           3.89e+004    0          
     Persistence Time: 7.64e+003 hr




                    

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