ChemSpider 2D Image | N-[4-(4-tert-butylphenoxy)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanamide | C27H26N2O4

N-[4-(4-tert-butylphenoxy)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanamide

  • Molecular FormulaC27H26N2O4
  • Average mass442.506 Da
  • Monoisotopic mass442.189270 Da
  • ChemSpider ID2189615

More details:

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

2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-{4-[4-(2-methyl-2-propanyl)phenoxy]phenyl}propanamid [German] [ACD/IUPAC Name]
2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-{4-[4-(2-methyl-2-propanyl)phenoxy]phenyl}propanamide [ACD/IUPAC Name]
2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-{4-[4-(2-méthyl-2-propanyl)phénoxy]phényl}propanamide [French] [ACD/IUPAC Name]
2H-Isoindole-2-acetamide, N-[4-[4-(1,1-dimethylethyl)phenoxy]phenyl]-1,3-dihydro-α-methyl-1,3-dioxo- [ACD/Index Name]
N-[4-(4-tert-butylphenoxy)phenyl]-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanamide
N-[4-(4-tert-butylphenoxy)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
(2S)-N-[4-(4-tert-butylphenoxy)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
432534-57-1 [RN]
AC1MF9S9
AGN-PC-0K25DF
More...

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

AK-918/40863867 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 619.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.8±3.0 kJ/mol
    Flash Point: 328.3±28.7 °C
    Index of Refraction: 1.630
    Molar Refractivity: 125.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.65
    ACD/LogD (pH 5.5): 5.55
    ACD/BCF (pH 5.5): 9702.96
    ACD/KOC (pH 5.5): 24854.95
    ACD/LogD (pH 7.4): 5.55
    ACD/BCF (pH 7.4): 9703.13
    ACD/KOC (pH 7.4): 24855.42
    Polar Surface Area: 76 Å2
    Polarizability: 49.8±0.5 10-24cm3
    Surface Tension: 55.1±3.0 dyne/cm
    Molar Volume: 352.9±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) =  6.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  699.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-016  (Modified Grain method)
    Subcooled liquid VP: 1.72E-013 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):  0.009122
       log Kow used: 6.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0091096 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.81E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.915E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.16  (KowWin est)
  Log Kaw used:  -12.940  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.100
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6950
   Biowin2 (Non-Linear Model)     :   0.4853
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8968  (months      )
   Biowin4 (Primary Survey Model) :   3.3384  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1653
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5173
 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):  2.29E-011 Pa (1.72E-013 mm Hg)
  Log Koa (Koawin est  ): 19.100
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31E+005 
       Octanol/air (Koa) model:  3.09E+006 
   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 =  41.0663 E-12 cm3/molecule-sec
      Half-Life =     0.260 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.125 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    :  1.54E+004
      Log Koc:  4.188 

 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 = 4.043 (BCF = 1.104e+004)
       log Kow used: 6.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.383E+011  hours   (1.826E+010 days)
    Half-Life from Model Lake : 4.781E+012  hours   (1.992E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.96  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       0.0322          6.25         1000       
   Water     2.3             1.44e+003    1000       
   Soil      42              2.88e+003    1000       
   Sediment  55.7            1.3e+004     0          
     Persistence Time: 4.65e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement