ChemSpider 2D Image | 3-[1-Methyl-2-(4-methylphenyl)-1H-indol-3-yl]-2-(2-octanyl)-2,3,4,5,6,7-hexahydro-1H-isoindol-1-one | C32H40N2O

3-[1-Methyl-2-(4-methylphenyl)-1H-indol-3-yl]-2-(2-octanyl)-2,3,4,5,6,7-hexahydro-1H-isoindol-1-one

  • Molecular FormulaC32H40N2O
  • Average mass468.673 Da
  • Monoisotopic mass468.314056 Da
  • ChemSpider ID3196528

More details:

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

1H-Isoindol-1-one, 2,3,4,5,6,7-hexahydro-2-(1-methylheptyl)-3-[1-methyl-2-(4-methylphenyl)-1H-indol-3-yl]- [ACD/Index Name]
3-[1-Methyl-2-(4-methylphenyl)-1H-indol-3-yl]-2-(2-octanyl)-2,3,4,5,6,7-hexahydro-1H-isoindol-1-on [German] [ACD/IUPAC Name]
3-[1-Methyl-2-(4-methylphenyl)-1H-indol-3-yl]-2-(2-octanyl)-2,3,4,5,6,7-hexahydro-1H-isoindol-1-one [ACD/IUPAC Name]
3-[1-Méthyl-2-(4-méthylphényl)-1H-indol-3-yl]-2-(2-octanyl)-2,3,4,5,6,7-hexahydro-1H-isoindol-1-one [French] [ACD/IUPAC Name]
3-[1-methyl-2-(4-methylphenyl)-1H-indol-3-yl]-2-(octan-2-yl)-2,3,4,5,6,7-hexahydro-1H-isoindol-1-one

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

Density: 1.1±0.1 g/cm3
Boiling Point: 664.0±54.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.7±3.0 kJ/mol
Flash Point: 355.4±31.2 °C
Index of Refraction: 1.608
Molar Refractivity: 145.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 8.69
ACD/LogD (pH 5.5): 8.33
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 812226.25
ACD/LogD (pH 7.4): 8.33
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 812226.25
Polar Surface Area: 25 Å2
Polarizability: 57.6±0.5 10-24cm3
Surface Tension: 40.5±7.0 dyne/cm
Molar Volume: 420.0±7.0 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) =  9.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  629.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-014  (Modified Grain method)
    Subcooled liquid VP: 1.22E-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):  7.743e-006
       log Kow used: 9.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4518e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.92E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.800E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.56  (KowWin est)
  Log Kaw used:  -9.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.256
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8977
   Biowin2 (Non-Linear Model)     :   0.8124
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3327  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5775  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1816
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9063
 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):  1.63E-009 Pa (1.22E-011 mm Hg)
  Log Koa (Koawin est  ): 19.256
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E+003 
       Octanol/air (Koa) model:  4.43E+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 = 285.0577 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.016 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.059372 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.337 Min
   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    :  4.128E+008
      Log Koc:  8.616 

 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 = 1.300 (BCF = 19.96)
       log Kow used: 9.56 (estimated)

 Volatilization from Water:
    Henry LC:  4.92E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.576E+008  hours   (1.073E+007 days)
    Half-Life from Model Lake :  2.81E+009  hours   (1.171E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00529         0.35         1000       
   Water     1.9             900          1000       
   Soil      28.2            1.8e+003     1000       
   Sediment  69.9            8.1e+003     0          
     Persistence Time: 3.11e+003 hr

Click to predict properties on the Chemicalize site


Advertisement