ChemSpider 2D Image | 2-(1,3-dioxoisoindol-2-yl)-N-[4-(2-isopropyl-5-methylphenoxy)phenyl]propanamide | C27H26N2O4

2-(1,3-dioxoisoindol-2-yl)-N-[4-(2-isopropyl-5-methylphenoxy)phenyl]propanamide

  • Molecular FormulaC27H26N2O4
  • Average mass442.506 Da
  • Monoisotopic mass442.189270 Da
  • ChemSpider ID2189360

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-(2-isopropyl-5-methylphenoxy)phenyl]propanamid [German] [ACD/IUPAC Name]
2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-[4-(2-isopropyl-5-methylphenoxy)phenyl]propanamide [ACD/IUPAC Name]
2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-[4-(2-isopropyl-5-méthylphénoxy)phényl]propanamide [French] [ACD/IUPAC Name]
2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-{4-[5-methyl-2-(propan-2-yl)phenoxy]phenyl}propanamide
2-(1,3-dioxoisoindol-2-yl)-N-[4-(2-isopropyl-5-methylphenoxy)phenyl]propanamide
2H-Isoindole-2-acetamide, 1,3-dihydro-α-methyl-N-[4-[5-methyl-2-(1-methylethyl)phenoxy]phenyl]-1,3-dioxo- [ACD/Index Name]
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]propanamide
2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-{4-[5-methyl-2-(propan-2-yl)phenoxy]phenyl}propanamide
2-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-[4-(2-isopropyl-5-methyl-phenoxy)-phenyl]-propionamide
2-(1,3-dioxoisoindol-2-yl)-N-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]propanamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/40863869 [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: 611.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 90.8±3.0 kJ/mol
    Flash Point: 323.5±31.5 °C
    Index of Refraction: 1.635
    Molar Refractivity: 126.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.76
    ACD/LogD (pH 5.5): 5.31
    ACD/BCF (pH 5.5): 6410.94
    ACD/KOC (pH 5.5): 18474.98
    ACD/LogD (pH 7.4): 5.31
    ACD/BCF (pH 7.4): 6411.03
    ACD/KOC (pH 7.4): 18475.26
    Polar Surface Area: 76 Å2
    Polarizability: 50.0±0.5 10-24cm3
    Surface Tension: 55.3±3.0 dyne/cm
    Molar Volume: 352.6±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) =  5.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  704.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.78E-017  (Modified Grain method)
    Subcooled liquid VP: 1.3E-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):  0.03954
       log Kow used: 5.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0063715 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.293E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.41  (KowWin est)
  Log Kaw used:  -13.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.429
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9883
   Biowin2 (Non-Linear Model)     :   0.9437
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9592  (months      )
   Biowin4 (Primary Survey Model) :   3.3548  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2098
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4612
 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):  1.73E-011 Pa (1.3E-013 mm Hg)
  Log Koa (Koawin est  ): 18.429
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E+005 
       Octanol/air (Koa) model:  6.59E+005 
   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 =  52.5297 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.443 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    :  1.762E+004
      Log Koc:  4.246 

 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 = 3.469 (BCF = 2942)
       log Kow used: 5.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.263E+011  hours   (2.193E+010 days)
    Half-Life from Model Lake : 5.742E+012  hours   (2.392E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              87.04  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.30  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       0.0414          4.89         1000       
   Water     5.27            1.44e+003    1000       
   Soil      56.8            2.88e+003    1000       
   Sediment  37.9            1.3e+004     0          
     Persistence Time: 3.27e+003 hr

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