ChemSpider 2D Image | N-[1-(Adamantan-1-yl)ethyl]-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylpropanamide | C29H32N2O3

N-[1-(Adamantan-1-yl)ethyl]-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylpropanamide

  • Molecular FormulaC29H32N2O3
  • Average mass456.576 Da
  • Monoisotopic mass456.241302 Da
  • ChemSpider ID2195545

More details:

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

2H-Isoindole-2-acetamide, 1,3-dihydro-1,3-dioxo-α-(phenylmethyl)-N-(1-tricyclo[3.3.1.13,7]dec-1-ylethyl)- [ACD/Index Name]
N-[1-(Adamantan-1-yl)ethyl]-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylpropanamid [German] [ACD/IUPAC Name]
N-[1-(Adamantan-1-yl)ethyl]-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylpropanamide [ACD/IUPAC Name]
N-[1-(Adamantan-1-yl)éthyl]-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-phénylpropanamide [French] [ACD/IUPAC Name]
2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenyl-N-[1-(tricyclo[3.3.1.13,7]dec-1-yl)ethyl]propanamide
384359-80-2 [RN]
N-[1-(1-adamantyl)ethyl]-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylpropanamide
N-[1-(1-adamantyl)ethyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 659.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.1±3.0 kJ/mol
    Flash Point: 352.9±31.5 °C
    Index of Refraction: 1.629
    Molar Refractivity: 128.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.40
    ACD/LogD (pH 5.5): 5.51
    ACD/BCF (pH 5.5): 8988.74
    ACD/KOC (pH 5.5): 23531.40
    ACD/LogD (pH 7.4): 5.51
    ACD/BCF (pH 7.4): 8988.74
    ACD/KOC (pH 7.4): 23531.40
    Polar Surface Area: 66 Å2
    Polarizability: 51.1±0.5 10-24cm3
    Surface Tension: 56.7±3.0 dyne/cm
    Molar Volume: 362.6±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) =  6.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  698.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-016  (Modified Grain method)
    Subcooled liquid VP: 1.86E-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):  0.008672
       log Kow used: 6.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.002958 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.491E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.08  (KowWin est)
  Log Kaw used:  -11.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.977
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7392
   Biowin2 (Non-Linear Model)     :   0.4674
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8710  (months      )
   Biowin4 (Primary Survey Model) :   3.1773  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3789
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8415
 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):  2.48E-011 Pa (1.86E-013 mm Hg)
  Log Koa (Koawin est  ): 17.977
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21E+005 
       Octanol/air (Koa) model:  2.33E+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 =  66.3337 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.935 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    :  7.962E+005
      Log Koc:  5.901 

 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 = 3.983 (BCF = 9607)
       log Kow used: 6.08 (estimated)

 Volatilization from Water:
    Henry LC:  3.1E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.036E+010  hours   (1.682E+009 days)
    Half-Life from Model Lake : 4.403E+011  hours   (1.834E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              92.47  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.70  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       0.0359          3.87         1000       
   Water     2.67            1.44e+003    1000       
   Soil      38.7            2.88e+003    1000       
   Sediment  58.6            1.3e+004     0          
     Persistence Time: 4.11e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement