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Search term: MF = 'C_{17}H_{13}N_{3}O_{6}'
ChemSpider 2D Image | 2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(4-methoxy-2-nitrophenyl)acetamide | C17H13N3O6

2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(4-methoxy-2-nitrophenyl)acetamide

  • Molecular FormulaC17H13N3O6
  • Average mass355.302 Da
  • Monoisotopic mass355.080444 Da
  • ChemSpider ID2160207

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-methoxy-2-nitrophenyl)acetamid [German] [ACD/IUPAC Name]
2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(4-methoxy-2-nitrophenyl)acetamide [ACD/IUPAC Name]
2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(4-méthoxy-2-nitrophényl)acétamide [French] [ACD/IUPAC Name]
2H-Isoindole-2-acetamide, 1,3-dihydro-N-(4-methoxy-2-nitrophenyl)-1,3-dioxo- [ACD/Index Name]
2-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-(4-methoxy-2-nitro-phenyl)-acetamide
2-(1,3-dioxobenzo[c]azolidin-2-yl)-N-(4-methoxy-2-nitrophenyl)acetamide
2-(1,3-dioxoisoindol-2-yl)-N-(4-methoxy-2-nitrophenyl)acetamide
349088-94-4 [RN]

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

ZINC03901786 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 622.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.2±3.0 kJ/mol
    Flash Point: 330.1±31.5 °C
    Index of Refraction: 1.679
    Molar Refractivity: 89.4±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.80
    ACD/LogD (pH 5.5): 2.09
    ACD/BCF (pH 5.5): 22.73
    ACD/KOC (pH 5.5): 325.59
    ACD/LogD (pH 7.4): 2.09
    ACD/BCF (pH 7.4): 22.73
    ACD/KOC (pH 7.4): 325.57
    Polar Surface Area: 122 Å2
    Polarizability: 35.4±0.5 10-24cm3
    Surface Tension: 72.8±3.0 dyne/cm
    Molar Volume: 237.0±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.37E-015  (Modified Grain method)
    Subcooled liquid VP: 5.42E-012 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):  64.2
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.161 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.095E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -14.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.935
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6154
   Biowin2 (Non-Linear Model)     :   0.5973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1321  (months      )
   Biowin4 (Primary Survey Model) :   3.5093  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1033
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4894
 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):  7.23E-010 Pa (5.42E-012 mm Hg)
  Log Koa (Koawin est  ): 15.935
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.15E+003 
       Octanol/air (Koa) model:  2.11E+003 
   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 =  20.7932 E-12 cm3/molecule-sec
      Half-Life =     0.514 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.173 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    :  69.03
      Log Koc:  1.839 

 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 = 0.709 (BCF = 5.113)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.748E+012  hours   (2.395E+011 days)
    Half-Life from Model Lake : 6.271E+013  hours   (2.613E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.000492        12.3         1000       
   Water     27              1.44e+003    1000       
   Soil      72.9            2.88e+003    1000       
   Sediment  0.0888          1.3e+004     0          
     Persistence Time: 1.74e+003 hr

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