ChemSpider 2D Image | 6-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(3-methylphenyl)hexanamide | C21H22N2O3

6-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(3-methylphenyl)hexanamide

  • Molecular FormulaC21H22N2O3
  • Average mass350.411 Da
  • Monoisotopic mass350.163055 Da
  • ChemSpider ID1279277

More details:

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

2H-Isoindole-2-hexanamide, 1,3-dihydro-N-(3-methylphenyl)-1,3-dioxo- [ACD/Index Name]
6-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(3-methylphenyl)hexanamid [German] [ACD/IUPAC Name]
6-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(3-methylphenyl)hexanamide [ACD/IUPAC Name]
6-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(3-méthylphényl)hexanamide [French] [ACD/IUPAC Name]
6-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-(3-methylphenyl)hexanamide
6-(1,3-dioxobenzo[c]azolin-2-yl)-N-(3-methylphenyl)hexanamide

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

A1079/0050666 [DBID]
CBDivE_004310 [DBID]
EU-0051256 [DBID]
ZINC01782778 [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: 566.5±33.0 °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: 296.4±25.4 °C
Index of Refraction: 1.620
Molar Refractivity: 99.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 151.05
ACD/KOC (pH 5.5): 1263.06
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 151.05
ACD/KOC (pH 7.4): 1263.08
Polar Surface Area: 66 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 55.9±3.0 dyne/cm
Molar Volume: 283.4±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.06E-014  (Modified Grain method)
    Subcooled liquid VP: 1.97E-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):  1.342
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22287 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.45E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.395E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -12.579  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.869
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8455
   Biowin2 (Non-Linear Model)     :   0.7860
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2957  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4791  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1506
   Biowin6 (MITI Non-Linear Model):   0.0360
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7371
 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):  2.63E-009 Pa (1.97E-011 mm Hg)
  Log Koa (Koawin est  ): 16.869
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E+003 
       Octanol/air (Koa) model:  1.82E+004 
   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 =  61.1780 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.098 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    :  1544
      Log Koc:  3.189 

 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 = 2.602 (BCF = 399.7)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  6.45E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.699E+011  hours   (7.08E+009 days)
    Half-Life from Model Lake : 1.854E+012  hours   (7.724E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       0.00374         4.2          1000       
   Water     10.6            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  4.91            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

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