ChemSpider 2D Image | N-[3-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl]dodecanamide | C26H31N3O5

N-[3-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl]dodecanamide

  • Molecular FormulaC26H31N3O5
  • Average mass465.541 Da
  • Monoisotopic mass465.226379 Da
  • ChemSpider ID2946067

More details:

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

Dodecanamide, N-[3-(1,3-dihydro-4-nitro-1,3-dioxo-2H-isoindol-2-yl)phenyl]- [ACD/Index Name]
N-[3-(4-Nitro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)phenyl]dodecanamid [German] [ACD/IUPAC Name]
N-[3-(4-Nitro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)phenyl]dodecanamide [ACD/IUPAC Name]
N-[3-(4-Nitro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)phényl]dodécanamide [French] [ACD/IUPAC Name]
N-[3-(4-nitro-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)phenyl]dodecanamide
N-[3-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl]dodecanamide
317853-52-4 [RN]
AC1MVWZT
AGN-PC-0KZ1PD
AKOS001712576
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-205/32618009 [DBID]
ZINC08427007 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.602
    Molar Refractivity: 129.2±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 1
    ACD/LogP: 6.31
    ACD/LogD (pH 5.5): 6.70
    ACD/BCF (pH 5.5): 73036.62
    ACD/KOC (pH 5.5): 105415.02
    ACD/LogD (pH 7.4): 6.70
    ACD/BCF (pH 7.4): 73036.86
    ACD/KOC (pH 7.4): 105415.37
    Polar Surface Area: 112 Å2
    Polarizability: 51.2±0.5 10-24cm3
    Surface Tension: 56.4±3.0 dyne/cm
    Molar Volume: 376.8±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) =  5.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  735.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  322.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.09E-018  (Modified Grain method)
    Subcooled liquid VP: 1.85E-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):  0.004956
       log Kow used: 5.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.0433e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.05E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.999E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.84  (KowWin est)
  Log Kaw used:  -12.781  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.621
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5394
   Biowin2 (Non-Linear Model)     :   0.1714
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2449  (months      )
   Biowin4 (Primary Survey Model) :   3.5422  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1817
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7513
 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):  2.47E-012 Pa (1.85E-014 mm Hg)
  Log Koa (Koawin est  ): 18.621
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E+006 
       Octanol/air (Koa) model:  1.03E+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 =  95.7110 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.341 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    :  5.522E+004
      Log Koc:  4.742 

 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 = 2.799 (BCF = 629.2)
       log Kow used: 5.84 (estimated)

 Volatilization from Water:
    Henry LC:  4.05E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.119E+011  hours   (1.3E+010 days)
    Half-Life from Model Lake : 3.403E+012  hours   (1.418E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              91.33  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.57  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       0.0301          2.68         1000       
   Water     3.51            1.44e+003    1000       
   Soil      41.8            2.88e+003    1000       
   Sediment  54.7            1.3e+004     0          
     Persistence Time: 3.66e+003 hr

    Click to predict properties on the Chemicalize site


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