Found 83 results

Search term: MF = 'C_{31}H_{26}N_{2}O'
ChemSpider 2D Image | 3-[1-Methyl-2-(4-methylphenyl)-1H-indol-3-yl]-2-(4-methylphenyl)-1-isoindolinone | C31H26N2O

3-[1-Methyl-2-(4-methylphenyl)-1H-indol-3-yl]-2-(4-methylphenyl)-1-isoindolinone

  • Molecular FormulaC31H26N2O
  • Average mass442.551 Da
  • Monoisotopic mass442.204498 Da
  • ChemSpider ID3630314

More details:

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

1H-Isoindol-1-one, 2,3-dihydro-3-[1-methyl-2-(4-methylphenyl)-1H-indol-3-yl]-2-(4-methylphenyl)- [ACD/Index Name]
3-[1-Methyl-2-(4-methylphenyl)-1H-indol-3-yl]-2-(4-methylphenyl)-1-isoindolinon [German] [ACD/IUPAC Name]
3-[1-Methyl-2-(4-methylphenyl)-1H-indol-3-yl]-2-(4-methylphenyl)-1-isoindolinone [ACD/IUPAC Name]
3-[1-Méthyl-2-(4-méthylphényl)-1H-indol-3-yl]-2-(4-méthylphényl)-1-isoindolinone [French] [ACD/IUPAC Name]
3-[1-methyl-2-(4-methylphenyl)-1H-indol-3-yl]-2-(4-methylphenyl)-2,3-dihydro-1H-isoindol-1-one

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

Density: 1.2±0.1 g/cm3
Boiling Point: 643.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.9±3.0 kJ/mol
Flash Point: 342.9±31.5 °C
Index of Refraction: 1.656
Molar Refractivity: 138.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 8.75
ACD/LogD (pH 5.5): 7.27
ACD/BCF (pH 5.5): 196574.27
ACD/KOC (pH 5.5): 214131.88
ACD/LogD (pH 7.4): 7.27
ACD/BCF (pH 7.4): 196575.34
ACD/KOC (pH 7.4): 214133.05
Polar Surface Area: 25 Å2
Polarizability: 54.8±0.5 10-24cm3
Surface Tension: 44.9±7.0 dyne/cm
Molar Volume: 376.3±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) =  7.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.71E-015  (Modified Grain method)
    Subcooled liquid VP: 4.52E-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):  0.0005663
       log Kow used: 7.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1072e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.900E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.57  (KowWin est)
  Log Kaw used:  -11.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.573
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8563
   Biowin2 (Non-Linear Model)     :   0.6387
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0173  (months      )
   Biowin4 (Primary Survey Model) :   3.2776  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2728
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0487
 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):  6.03E-010 Pa (4.52E-012 mm Hg)
  Log Koa (Koawin est  ): 18.573
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.98E+003 
       Octanol/air (Koa) model:  9.18E+005 
   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 = 229.0888 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.560 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    :  2.078E+007
      Log Koc:  7.318 

 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 = 4.025 (BCF = 1.06e+004)
       log Kow used: 7.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.069E+009  hours   (2.112E+008 days)
    Half-Life from Model Lake : 5.529E+010  hours   (2.304E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.0102          1.12         1000       
   Water     1.42            1.44e+003    1000       
   Soil      31.2            2.88e+003    1000       
   Sediment  67.4            1.3e+004     0          
     Persistence Time: 4.77e+003 hr

Click to predict properties on the Chemicalize site


Advertisement