Found 83 results

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

3-(1-Methyl-2-phenyl-1H-indol-3-yl)-2-(1-phenylethyl)-1-isoindolinone

  • Molecular FormulaC31H26N2O
  • Average mass442.551 Da
  • Monoisotopic mass442.204498 Da
  • ChemSpider ID17528092

More details:

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

1H-Isoindol-1-one, 2,3-dihydro-3-(1-methyl-2-phenyl-1H-indol-3-yl)-2-(1-phenylethyl)- [ACD/Index Name]
3-(1-Methyl-2-phenyl-1H-indol-3-yl)-2-(1-phenylethyl)-1-isoindolinon [German] [ACD/IUPAC Name]
3-(1-Methyl-2-phenyl-1H-indol-3-yl)-2-(1-phenylethyl)-1-isoindolinone [ACD/IUPAC Name]
3-(1-Méthyl-2-phényl-1H-indol-3-yl)-2-(1-phényléthyl)-1-isoindolinone [French] [ACD/IUPAC Name]
3-(1-Methyl-2-phenyl-1H-indol-3-yl)-2-(1-phenylethyl)isoindolin-1-one
3-(1-methyl-2-phenyl-1H-indol-3-yl)-2-(1-phenylethyl)-2,3-dihydro-1H-isoindol-1-one
3-(1-Methyl-2-phenyl-1H-indol-3-yl)-2-(1-phenyl-ethyl)-2,3-dihydro-isoindol-1-one
3-(1-methyl-2-phenylindol-3-yl)-2-(1-phenylethyl)-3H-isoindol-1-one
905772-58-9 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 637.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.2±3.0 kJ/mol
    Flash Point: 339.6±31.5 °C
    Index of Refraction: 1.656
    Molar Refractivity: 138.5±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.93
    ACD/LogD (pH 5.5): 6.15
    ACD/BCF (pH 5.5): 27759.21
    ACD/KOC (pH 5.5): 52744.31
    ACD/LogD (pH 7.4): 6.15
    ACD/BCF (pH 7.4): 27759.21
    ACD/KOC (pH 7.4): 52744.31
    Polar Surface Area: 25 Å2
    Polarizability: 54.9±0.5 10-24cm3
    Surface Tension: 45.8±7.0 dyne/cm
    Molar Volume: 377.2±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) =  6.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  639.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-014  (Modified Grain method)
    Subcooled liquid VP: 6.92E-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):  0.002562
       log Kow used: 6.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3622e-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 :   9.12E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.568E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.80  (KowWin est)
  Log Kaw used:  -12.428  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.228
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0032
   Biowin2 (Non-Linear Model)     :   0.9532
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2110  (months      )
   Biowin4 (Primary Survey Model) :   3.4244  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3486
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1061
 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):  9.23E-010 Pa (6.92E-012 mm Hg)
  Log Koa (Koawin est  ): 19.228
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.25E+003 
       Octanol/air (Koa) model:  4.15E+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 = 240.5781 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.534 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    :  1.086E+008
      Log Koc:  8.036 

 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 = 4.540 (BCF = 3.466e+004)
       log Kow used: 6.80 (estimated)

 Volatilization from Water:
    Henry LC:  9.12E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.351E+011  hours   (5.627E+009 days)
    Half-Life from Model Lake : 1.473E+012  hours   (6.139E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.73  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.96  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       0.0035          1.07         1000       
   Water     1.47            1.44e+003    1000       
   Soil      39.7            2.88e+003    1000       
   Sediment  58.8            1.3e+004     0          
     Persistence Time: 5.45e+003 hr

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