ChemSpider 2D Image | N-(2,5-Dimethylphenyl)-N-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]octanamide | C25H30N2O3

N-(2,5-Dimethylphenyl)-N-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]octanamide

  • Molecular FormulaC25H30N2O3
  • Average mass406.517 Da
  • Monoisotopic mass406.225647 Da
  • ChemSpider ID1370213

More details:

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

N-(2,5-Dimethylphenyl)-N-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]octanamid [German] [ACD/IUPAC Name]
N-(2,5-Dimethylphenyl)-N-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]octanamide [ACD/IUPAC Name]
N-(2,5-Diméthylphényl)-N-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)méthyl]octanamide [French] [ACD/IUPAC Name]
Octanamide, N-[(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)methyl]-N-(2,5-dimethylphenyl)- [ACD/Index Name]
352643-97-1 [RN]
KKJGRPLXGVOBBJ-UHFFFAOYSA-N
N-(2,5-dimethylphenyl)-N-[(1,3-dioxoisoindol-2-yl)methyl]octanamide
Octanoic acid (2,5-dimethyl-phenyl)-(1,3-dioxo-1,3-dihydro-isoindol-2-ylmethyl)-amide

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

AK-918/11642037 [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: 566.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.1±3.0 kJ/mol
    Flash Point: 235.7±21.1 °C
    Index of Refraction: 1.589
    Molar Refractivity: 118.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 6.22
    ACD/LogD (pH 5.5): 6.08
    ACD/BCF (pH 5.5): 24726.13
    ACD/KOC (pH 5.5): 48551.48
    ACD/LogD (pH 7.4): 6.08
    ACD/BCF (pH 7.4): 24726.91
    ACD/KOC (pH 7.4): 48553.03
    Polar Surface Area: 58 Å2
    Polarizability: 46.9±0.5 10-24cm3
    Surface Tension: 49.5±3.0 dyne/cm
    Molar Volume: 351.2±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) =  5.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62E-014  (Modified Grain method)
    Subcooled liquid VP: 1.38E-011 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):  0.04219
       log Kow used: 5.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015112 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.13E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.322E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.64  (KowWin est)
  Log Kaw used:  -8.478  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.118
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9819
   Biowin2 (Non-Linear Model)     :   0.9491
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3952  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5987  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1161
   Biowin6 (MITI Non-Linear Model):   0.0210
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3587
 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):  1.84E-009 Pa (1.38E-011 mm Hg)
  Log Koa (Koawin est  ): 14.118
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63E+003 
       Octanol/air (Koa) model:  32.2 
   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 =  82.3546 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.559 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    :  1.153E+004
      Log Koc:  4.062 

 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 = 3.646 (BCF = 4428)
       log Kow used: 5.64 (estimated)

 Volatilization from Water:
    Henry LC:  8.13E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.452E+007  hours   (6.05E+005 days)
    Half-Life from Model Lake : 1.584E+008  hours   (6.6E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              89.81  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    89.05  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       0.0593          3.12         1000       
   Water     5.96            900          1000       
   Soil      44.6            1.8e+003     1000       
   Sediment  49.4            8.1e+003     0          
     Persistence Time: 2.14e+003 hr

    Click to predict properties on the Chemicalize site


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