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Search term: MF = 'C_{27}H_{24}N_{2}O_{2}'
ChemSpider 2D Image | 1-(4-Methoxyphenyl)-2,2-bis(2-methyl-1H-indol-3-yl)ethanone | C27H24N2O2

1-(4-Methoxyphenyl)-2,2-bis(2-methyl-1H-indol-3-yl)ethanone

  • Molecular FormulaC27H24N2O2
  • Average mass408.492 Da
  • Monoisotopic mass408.183777 Da
  • ChemSpider ID880488

More details:

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

1-(4-Methoxyphenyl)-2,2-bis(2-methyl-1H-indol-3-yl)ethanon [German] [ACD/IUPAC Name]
1-(4-Methoxyphenyl)-2,2-bis(2-methyl-1H-indol-3-yl)ethanone [ACD/IUPAC Name]
1-(4-Méthoxyphényl)-2,2-bis(2-méthyl-1H-indol-3-yl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(4-methoxyphenyl)-2,2-bis(2-methyl-1H-indol-3-yl)- [ACD/Index Name]
1-(4-Methoxy-phenyl)-2,2-bis-(2-methyl-1H-indol-3-yl)-ethanone
486994-96-1 [RN]
AC1LKLP4
AGN-PC-0JZH7F
AKOS000356762
MCULE-5269893019
More...

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

AN-655/40688110 [DBID]
ZINC00684730 [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: 676.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.3±3.0 kJ/mol
    Flash Point: 362.6±30.1 °C
    Index of Refraction: 1.698
    Molar Refractivity: 126.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.49
    ACD/LogD (pH 5.5): 5.76
    ACD/BCF (pH 5.5): 13993.98
    ACD/KOC (pH 5.5): 32303.72
    ACD/LogD (pH 7.4): 5.76
    ACD/BCF (pH 7.4): 13993.98
    ACD/KOC (pH 7.4): 32303.72
    Polar Surface Area: 58 Å2
    Polarizability: 50.0±0.5 10-24cm3
    Surface Tension: 56.5±3.0 dyne/cm
    Molar Volume: 326.9±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) =  6.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.65E-013  (Modified Grain method)
    Subcooled liquid VP: 1.71E-010 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):  0.000852
       log Kow used: 6.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0015471 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.564E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.31  (KowWin est)
  Log Kaw used:  -14.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.602
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8558
   Biowin2 (Non-Linear Model)     :   0.6758
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9913  (months      )
   Biowin4 (Primary Survey Model) :   3.1077  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0180
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4274
 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):  2.28E-008 Pa (1.71E-010 mm Hg)
  Log Koa (Koawin est  ): 20.602
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  132 
       Octanol/air (Koa) model:  9.82E+007 
   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 = 222.1595 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.578 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    :  5.632E+006
      Log Koc:  6.751 

 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 = 3.322 (BCF = 2101)
       log Kow used: 6.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.467E+012  hours   (3.944E+011 days)
    Half-Life from Model Lake : 1.033E+014  hours   (4.303E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.11  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.33  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       2.68e-006       1.16         1000       
   Water     1.82            1.44e+003    1000       
   Soil      46.5            2.88e+003    1000       
   Sediment  51.7            1.3e+004     0          
     Persistence Time: 5.66e+003 hr

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