ChemSpider 2D Image | 5-Oxo-N-{4-[4-(2-phenyl-2-propanyl)phenoxy]phenyl}-4-oxatricyclo[4.2.1.0~3,7~]nonane-9-carboxamide | C30H29NO4

5-Oxo-N-{4-[4-(2-phenyl-2-propanyl)phenoxy]phenyl}-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide

  • Molecular FormulaC30H29NO4
  • Average mass467.556 Da
  • Monoisotopic mass467.209656 Da
  • ChemSpider ID3518131

More details:

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

3,5-Methano-2H-cyclopenta[b]furan-7-carboxamide, hexahydro-N-[4-[4-(1-methyl-1-phenylethyl)phenoxy]phenyl]-2-oxo- [ACD/Index Name]
5-Oxo-N-{4-[4-(2-phenyl-2-propanyl)phenoxy]phenyl}-4-oxatricyclo[4.2.1.03,7]nonan-9-carboxamid [German] [ACD/IUPAC Name]
5-Oxo-N-{4-[4-(2-phenyl-2-propanyl)phenoxy]phenyl}-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide [ACD/IUPAC Name]
5-Oxo-N-{4-[4-(2-phényl-2-propanyl)phénoxy]phényl}-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide [French] [ACD/IUPAC Name]
5-Oxo-N-{4-[4-(2-phenylpropan-2-yl)phenoxy]phenyl}-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
1005070-71-2 [RN]
2-oxo-N-{4-[4-(2-phenylpropan-2-yl)phenoxy]phenyl}hexahydro-2H-3,5-methanocyclopenta[b]furan-7-carboxamide
AC1N8460
AGN-PC-0556AM
AK-918/43446511
More...

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 686.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.6±3.0 kJ/mol
    Flash Point: 368.8±30.1 °C
    Index of Refraction: 1.635
    Molar Refractivity: 133.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.38
    ACD/LogD (pH 5.5): 5.02
    ACD/BCF (pH 5.5): 3829.33
    ACD/KOC (pH 5.5): 12775.87
    ACD/LogD (pH 7.4): 5.02
    ACD/BCF (pH 7.4): 3829.41
    ACD/KOC (pH 7.4): 12776.14
    Polar Surface Area: 65 Å2
    Polarizability: 52.8±0.5 10-24cm3
    Surface Tension: 53.5±3.0 dyne/cm
    Molar Volume: 371.7±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) =  4.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  658.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-015  (Modified Grain method)
    Subcooled liquid VP: 2.09E-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):  0.06521
       log Kow used: 4.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00017988 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.462E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.97  (KowWin est)
  Log Kaw used:  -12.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.108
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9853
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0037  (months      )
   Biowin4 (Primary Survey Model) :   3.5361  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2637
   Biowin6 (MITI Non-Linear Model):   0.0111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9405
 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):  2.79E-010 Pa (2.09E-012 mm Hg)
  Log Koa (Koawin est  ): 17.108
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E+004 
       Octanol/air (Koa) model:  3.15E+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 =  34.5817 E-12 cm3/molecule-sec
      Half-Life =     0.309 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.712 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    :  1.168E+006
      Log Koc:  6.068 

 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 = 3.130 (BCF = 1348)
       log Kow used: 4.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.112E+010  hours   (2.964E+009 days)
    Half-Life from Model Lake : 7.759E+011  hours   (3.233E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              76.73  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.06  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       0.0387          7.42         1000       
   Water     7.02            1.44e+003    1000       
   Soil      72.9            2.88e+003    1000       
   Sediment  20.1            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

    Click to predict properties on the Chemicalize site


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