ChemSpider 2D Image | N-[1-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-2-phenylethyl]-3,4-dihydro-1(2H)-quinolinecarboxamide | C26H23N3O3

N-[1-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-2-phenylethyl]-3,4-dihydro-1(2H)-quinolinecarboxamide

  • Molecular FormulaC26H23N3O3
  • Average mass425.479 Da
  • Monoisotopic mass425.173950 Da
  • ChemSpider ID2210129

More details:

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

1(2H)-Quinolinecarboxamide, N-[1-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)-2-phenylethyl]-3,4-dihydro- [ACD/Index Name]
N-[1-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-2-phenylethyl]-3,4-dihydro-1(2H)-chinolincarboxamid [German] [ACD/IUPAC Name]
N-[1-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-2-phényléthyl]-3,4-dihydro-1(2H)-quinoléinecarboxamide [French] [ACD/IUPAC Name]
N-[1-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-2-phenylethyl]-3,4-dihydro-1(2H)-quinolinecarboxamide [ACD/IUPAC Name]
3,4-Dihydro-2H-quinoline-1-carboxylic acid [1-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-2-phenyl-ethyl]-amide
522660-20-4 [RN]
N-[1-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-2-phenylethyl]-3,4-dihydroquinoline-1(2H)-carboxamide
N-[1-(1,3-dioxobenzo[c]azolin-2-yl)-2-phenylethyl]-1,2,3,4-tetrahydroquinolylcarboxamide
N-[1-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-3,4-dihydro-2H-quinoline-1-carboxamide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 682.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.1±3.0 kJ/mol
    Flash Point: 366.5±31.5 °C
    Index of Refraction: 1.666
    Molar Refractivity: 119.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.53
    ACD/LogD (pH 5.5): 4.11
    ACD/BCF (pH 5.5): 776.86
    ACD/KOC (pH 5.5): 4078.56
    ACD/LogD (pH 7.4): 4.11
    ACD/BCF (pH 7.4): 775.94
    ACD/KOC (pH 7.4): 4073.74
    Polar Surface Area: 70 Å2
    Polarizability: 47.4±0.5 10-24cm3
    Surface Tension: 62.6±3.0 dyne/cm
    Molar Volume: 321.2±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  691.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-016  (Modified Grain method)
    Subcooled liquid VP: 2.79E-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):  0.1951
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.042179 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.81E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.399E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -14.808  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.538
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7824
   Biowin2 (Non-Linear Model)     :   0.4800
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1312  (months      )
   Biowin4 (Primary Survey Model) :   3.1017  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5695
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8358
 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):  3.72E-011 Pa (2.79E-013 mm Hg)
  Log Koa (Koawin est  ): 19.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.06E+004 
       Octanol/air (Koa) model:  8.47E+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 =  85.2544 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.506 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    :  2.903E+004
      Log Koc:  4.463 

 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 = 2.940 (BCF = 871)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  3.81E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.17E+013  hours   (1.321E+012 days)
    Half-Life from Model Lake : 3.458E+014  hours   (1.441E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    66.74  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       0.00115         3.01         1000       
   Water     7.14            1.44e+003    1000       
   Soil      80.9            2.88e+003    1000       
   Sediment  12              1.3e+004     0          
     Persistence Time: 3.2e+003 hr

    Click to predict properties on the Chemicalize site


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