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Search term: VGORYOMKFGYHCH (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 3,3'-[(2,4,6-Trimethoxyphenyl)methylene]bis(2-methyl-1H-indole) | C28H28N2O3

3,3'-[(2,4,6-Trimethoxyphenyl)methylene]bis(2-methyl-1H-indole)

  • Molecular FormulaC28H28N2O3
  • Average mass440.534 Da
  • Monoisotopic mass440.209991 Da
  • ChemSpider ID2196860

More details:

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

1H-Indole, 3,3'-[(2,4,6-trimethoxyphenyl)methylene]bis[2-methyl- [ACD/Index Name]
3,3'-[(2,4,6-Trimethoxyphenyl)methylen]bis(2-methyl-1H-indol) [German] [ACD/IUPAC Name]
3,3'-[(2,4,6-Trimethoxyphenyl)methylene]bis(2-methyl-1H-indole) [ACD/IUPAC Name]
3,3'-[(2,4,6-Triméthoxyphényl)méthylène]bis(2-méthyl-1H-indole) [French] [ACD/IUPAC Name]
2-methyl-3-[(2-methyl-1H-indol-3-yl)(2,4,6-trimethoxyphenyl)methyl]-1H-indole
2-methyl-3-[(2-methyl-1H-indol-3-yl)-(2,4,6-trimethoxyphenyl)methyl]-1H-indole
3,3'-[(2,4,6-trimethoxyphenyl)methanediyl]bis(2-methyl-1H-indole)
486995-81-7 [RN]
AC1MFPYD
AGN-PC-0KMQKA
More...

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

AN-655/40858801 [DBID]
BAS 05620161 [DBID]
EU-0014834 [DBID]
ZINC08397509 [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: 685.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 96.9±3.0 kJ/mol
    Flash Point: 232.5±21.8 °C
    Index of Refraction: 1.663
    Molar Refractivity: 134.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.84
    ACD/LogD (pH 5.5): 6.07
    ACD/BCF (pH 5.5): 24398.54
    ACD/KOC (pH 5.5): 48090.66
    ACD/LogD (pH 7.4): 6.07
    ACD/BCF (pH 7.4): 24398.54
    ACD/KOC (pH 7.4): 48090.66
    Polar Surface Area: 59 Å2
    Polarizability: 53.2±0.5 10-24cm3
    Surface Tension: 50.1±3.0 dyne/cm
    Molar Volume: 362.1±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) =  7.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-013  (Modified Grain method)
    Subcooled liquid VP: 7.82E-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):  7.106e-005
       log Kow used: 7.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6911e-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 :   2.64E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.778E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.34  (KowWin est)
  Log Kaw used:  -13.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.307
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0976
   Biowin2 (Non-Linear Model)     :   0.9947
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8267  (months      )
   Biowin4 (Primary Survey Model) :   3.2379  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1438
   Biowin6 (MITI Non-Linear Model):   0.0165
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6478
 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):  1.04E-008 Pa (7.82E-011 mm Hg)
  Log Koa (Koawin est  ): 21.307
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  288 
       Octanol/air (Koa) model:  4.98E+008 
   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 = 404.7008 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.029 Min
   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    :  7.584E+007
      Log Koc:  7.880 

 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 = 4.340 (BCF = 2.186e+004)
       log Kow used: 7.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.64E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.655E+012  hours   (1.94E+011 days)
    Half-Life from Model Lake : 5.078E+013  hours   (2.116E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       1.17e-005       0.634        1000       
   Water     1.22            1.44e+003    1000       
   Soil      42.5            2.88e+003    1000       
   Sediment  56.3            1.3e+004     0          
     Persistence Time: 6.18e+003 hr

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