ChemSpider 2D Image | 1-[2-(4-Isopropoxyphenyl)-4-oxo-1-azetidinyl]-N-(4-methoxyphenyl)cyclohexanecarboxamide | C26H32N2O4

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

  • Molecular FormulaC26H32N2O4
  • Average mass436.543 Da
  • Monoisotopic mass436.236206 Da
  • ChemSpider ID3102311

More details:

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

1-[2-(4-Isopropoxyphenyl)-4-oxo-1-azetidinyl]-N-(4-methoxyphenyl)cyclohexancarboxamid [German] [ACD/IUPAC Name]
1-[2-(4-Isopropoxyphenyl)-4-oxo-1-azetidinyl]-N-(4-methoxyphenyl)cyclohexanecarboxamide [ACD/IUPAC Name]
1-[2-(4-Isopropoxyphényl)-4-oxo-1-azétidinyl]-N-(4-méthoxyphényl)cyclohexanecarboxamide [French] [ACD/IUPAC Name]
1-[2-(4-Isopropoxyphenyl)-4-oxoazetidin-1-yl]-N-(4-methoxyphenyl)cyclohexanecarboxamide
Cyclohexanecarboxamide, N-(4-methoxyphenyl)-1-[2-[4-(1-methylethoxy)phenyl]-4-oxo-1-azetidinyl]- [ACD/Index Name]
1-[2-(4-Isopropoxy-phenyl)-4-oxo-azetidin-1-yl]-cyclohexanecarboxylic acid (4-methoxy-phenyl)-amide
1-[2-(4-ISOPROPOXYPHENYL)-4-OXOAZETIDIN-1-YL]-N-(4-METHOXYPHENYL)CYCLOHEXANE-1-CARBOXAMIDE
N-(4-methoxyphenyl)({4-[4-(methylethoxy)phenyl]-2-oxoazetidinyl}cyclohexyl)carboxamide
N-(4-METHOXYPHENYL)-1-{2-OXO-4-[4-(PROPAN-2-YLOXY)PHENYL]AZETIDIN-1-YL}CYCLOHEXANE-1-CARBOXAMIDE
N-(4-methoxyphenyl)-1-{2-oxo-4-[4-(propan-2-yloxy)phenyl]azetidin-1-yl}cyclohexanecarboxamide

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

A2825/0119332 [DBID]
ChemDiv2_002448 [DBID]
EU-0053297 [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: 662.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.4±3.0 kJ/mol
Flash Point: 354.3±31.5 °C
Index of Refraction: 1.602
Molar Refractivity: 123.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 4.08
ACD/BCF (pH 5.5): 744.73
ACD/KOC (pH 5.5): 3957.03
ACD/LogD (pH 7.4): 4.08
ACD/BCF (pH 7.4): 744.78
ACD/KOC (pH 7.4): 3957.31
Polar Surface Area: 68 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 52.8±3.0 dyne/cm
Molar Volume: 361.2±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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.63E-014  (Modified Grain method)
    Subcooled liquid VP: 2.2E-011 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):  0.2108
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.40665 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.70E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.262E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -11.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.243
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0399
   Biowin2 (Non-Linear Model)     :   0.9931
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7977  (months      )
   Biowin4 (Primary Survey Model) :   3.6296  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2496
   Biowin6 (MITI Non-Linear Model):   0.0654
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1329
 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):  2.93E-009 Pa (2.2E-011 mm Hg)
  Log Koa (Koawin est  ): 16.243
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E+003 
       Octanol/air (Koa) model:  4.3E+003 
   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 =  87.2516 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.471 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    :  1.56E+004
      Log Koc:  4.193 

 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 = 2.847 (BCF = 703.2)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  5.7E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.146E+010  hours   (8.942E+008 days)
    Half-Life from Model Lake : 2.341E+011  hours   (9.755E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              61.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  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       0.0142          2.94         1000       
   Water     8.19            1.44e+003    1000       
   Soil      81.4            2.88e+003    1000       
   Sediment  10.4            1.3e+004     0          
     Persistence Time: 2.78e+003 hr

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