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Search term: MF = 'C_{24}H_{19}N_{3}O_{5}'
ChemSpider 2D Image | 2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(4-methyl-3-nitrophenyl)-3-phenylpropanamide | C24H19N3O5

2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(4-methyl-3-nitrophenyl)-3-phenylpropanamide

  • Molecular FormulaC24H19N3O5
  • Average mass429.425 Da
  • Monoisotopic mass429.132477 Da
  • ChemSpider ID2066867

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-methyl-3-nitrophenyl)-3-phenylpropanamid [German] [ACD/IUPAC Name]
2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(4-methyl-3-nitrophenyl)-3-phenylpropanamide [ACD/IUPAC Name]
2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(4-méthyl-3-nitrophényl)-3-phénylpropanamide [French] [ACD/IUPAC Name]
2H-Isoindole-2-acetamide, 1,3-dihydro-N-(4-methyl-3-nitrophenyl)-1,3-dioxo-α-(phenylmethyl)- [ACD/Index Name]
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-(4-methyl-3-nitrophenyl)-3-phenylpropanamide
2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-{3-nitro-4-methylphenyl}-3-phenylpropanamide
2-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-(4-methyl-3-nitro-phenyl)-3-phenyl-propionamide
2-(1,3-dioxobenzo[c]azolidin-2-yl)-N-(4-methyl-3-nitrophenyl)-3-phenylpropanam ide
2-(1,3-dioxobenzo[c]azolidin-2-yl)-N-(4-methyl-3-nitrophenyl)-3-phenylpropanamide
2-(1,3-dioxoisoindol-2-yl)-N-(4-methyl-3-nitrophenyl)-3-phenylpropanamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/32356043 [DBID]
BAS 00134574 [DBID]
CBDivE_010698 [DBID]
EU-0035462 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 664.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.7±3.0 kJ/mol
    Flash Point: 355.5±31.5 °C
    Index of Refraction: 1.692
    Molar Refractivity: 116.6±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.69
    ACD/LogD (pH 5.5): 4.70
    ACD/BCF (pH 5.5): 2213.39
    ACD/KOC (pH 5.5): 8629.56
    ACD/LogD (pH 7.4): 4.70
    ACD/BCF (pH 7.4): 2213.38
    ACD/KOC (pH 7.4): 8629.53
    Polar Surface Area: 112 Å2
    Polarizability: 46.2±0.5 10-24cm3
    Surface Tension: 71.0±3.0 dyne/cm
    Molar Volume: 304.5±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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  719.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  315.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.66E-017  (Modified Grain method)
    Subcooled liquid VP: 4.88E-014 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):  0.04526
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027608 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.321E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -15.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.125
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6856
   Biowin2 (Non-Linear Model)     :   0.5117
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8987  (months      )
   Biowin4 (Primary Survey Model) :   3.1930  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5927
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5322
 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):  6.51E-012 Pa (4.88E-014 mm Hg)
  Log Koa (Koawin est  ): 20.125
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.61E+005 
       Octanol/air (Koa) model:  3.27E+007 
   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 =  33.0404 E-12 cm3/molecule-sec
      Half-Life =     0.324 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.885 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    :  1.117E+004
      Log Koc:  4.048 

 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 = 3.138 (BCF = 1375)
       log Kow used: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.933E+013  hours   (2.889E+012 days)
    Half-Life from Model Lake : 7.563E+014  hours   (3.151E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              77.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.38  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       0.00303         7.77         1000       
   Water     6.29            1.44e+003    1000       
   Soil      75.3            2.88e+003    1000       
   Sediment  18.4            1.3e+004     0          
     Persistence Time: 3.44e+003 hr

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