ChemSpider 2D Image | N-(4-{[(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl]amino}-2,5-dimethoxyphenyl)benzamide | C25H21N3O6

N-(4-{[(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl]amino}-2,5-dimethoxyphenyl)benzamide

  • Molecular FormulaC25H21N3O6
  • Average mass459.451 Da
  • Monoisotopic mass459.143036 Da
  • ChemSpider ID1002700

More details:

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

2H-Isoindole-2-acetamide, N-[4-(benzoylamino)-2,5-dimethoxyphenyl]-1,3-dihydro-1,3-dioxo- [ACD/Index Name]
N-(4-{[(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl]amino}-2,5-dimethoxyphenyl)benzamid [German] [ACD/IUPAC Name]
N-(4-{[(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl]amino}-2,5-dimethoxyphenyl)benzamide [ACD/IUPAC Name]
N-(4-{[2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)acétyl]amino}-2,5-diméthoxyphényl)benzamide [French] [ACD/IUPAC Name]
432526-17-5 [RN]
MFCD03348205
N-(4-{[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl]amino}-2,5-dimethoxyphenyl)benzamide
N-[2,5-dimethoxy-4-(phenylcarbonylamino)phenyl]-2-(1,3-dioxobenzo[c]azolidin-2-yl)acetamide
N-[4-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-2,5-dimethoxyphenyl]benzamide
N-{4-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetamido]-2,5-dimethoxyphenyl}benzamide

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

ZINC00947770 [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: 607.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.3±3.0 kJ/mol
    Flash Point: 321.3±31.5 °C
    Index of Refraction: 1.681
    Molar Refractivity: 124.1±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.90
    ACD/LogD (pH 5.5): 2.98
    ACD/BCF (pH 5.5): 108.03
    ACD/KOC (pH 5.5): 993.21
    ACD/LogD (pH 7.4): 2.98
    ACD/BCF (pH 7.4): 108.17
    ACD/KOC (pH 7.4): 994.53
    Polar Surface Area: 114 Å2
    Polarizability: 49.2±0.5 10-24cm3
    Surface Tension: 67.3±3.0 dyne/cm
    Molar Volume: 328.0±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) =  1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  803.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.23E-020  (Modified Grain method)
    Subcooled liquid VP: 2.68E-016 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):  65.6
       log Kow used: 1.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.055641 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.820E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (KowWin est)
  Log Kaw used:  -20.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.434
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3410
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9812  (months      )
   Biowin4 (Primary Survey Model) :   3.7548  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1296
   Biowin6 (MITI Non-Linear Model):   0.0107
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9083
 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):  3.57E-014 Pa (2.68E-016 mm Hg)
  Log Koa (Koawin est  ): 22.434
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.4E+007 
       Octanol/air (Koa) model:  6.67E+009 
   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 =  84.0220 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.528 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    :  9051
      Log Koc:  3.957 

 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 = 0.469 (BCF = 2.944)
       log Kow used: 1.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.98E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.211E+019  hours   (1.755E+018 days)
    Half-Life from Model Lake : 4.594E+020  hours   (1.914E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       2.85e-006       3.06         1000       
   Water     34.2            1.44e+003    1000       
   Soil      65.7            2.88e+003    1000       
   Sediment  0.0888          1.3e+004     0          
     Persistence Time: 1.5e+003 hr

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