ChemSpider 2D Image | 4-(bis(2-methyl-1H-indol-3-yl)methyl)-2,6-dimethoxyphenol | C27H26N2O3

4-(bis(2-methyl-1H-indol-3-yl)methyl)-2,6-dimethoxyphenol

  • Molecular FormulaC27H26N2O3
  • Average mass426.507 Da
  • Monoisotopic mass426.194336 Da
  • ChemSpider ID2225485

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

4-(bis(2-methyl-1H-indol-3-yl)methyl)-2,6-dimethoxyphenol
4-[Bis(2-methyl-1H-indol-3-yl)methyl]-2,6-dimethoxyphenol [ACD/IUPAC Name]
4-[Bis(2-methyl-1H-indol-3-yl)methyl]-2,6-dimethoxyphenol [German] [ACD/IUPAC Name]
4-[Bis(2-méthyl-1H-indol-3-yl)méthyl]-2,6-diméthoxyphénol [French] [ACD/IUPAC Name]
Phenol, 4-[bis(2-methyl-1H-indol-3-yl)methyl]-2,6-dimethoxy- [ACD/Index Name]
4-[Bis-(2-methyl-1H-indol-3-yl)-methyl]-2,6-dimethoxy-phenol
4-[bis(2-methylindol-3-yl)methyl]-2,6-dimethoxyphenol
443315-05-7 [RN]
AC1MFY9W
AGN-PC-0KMZFA
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-655/15641139 [DBID]
ZINC08396830 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 660.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.6±3.0 kJ/mol
    Flash Point: 352.9±31.5 °C
    Index of Refraction: 1.695
    Molar Refractivity: 129.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.01
    ACD/LogD (pH 5.5): 5.47
    ACD/BCF (pH 5.5): 8499.32
    ACD/KOC (pH 5.5): 22606.89
    ACD/LogD (pH 7.4): 5.47
    ACD/BCF (pH 7.4): 8486.14
    ACD/KOC (pH 7.4): 22571.82
    Polar Surface Area: 70 Å2
    Polarizability: 51.3±0.5 10-24cm3
    Surface Tension: 56.3±3.0 dyne/cm
    Molar Volume: 336.5±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) =  6.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.14E-015  (Modified Grain method)
    Subcooled liquid VP: 2.98E-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):  0.000718
       log Kow used: 6.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0021587 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.65E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.581E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.27  (KowWin est)
  Log Kaw used:  -16.721  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.991
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0881
   Biowin2 (Non-Linear Model)     :   0.9835
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9722  (months      )
   Biowin4 (Primary Survey Model) :   3.2207  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0541
   Biowin6 (MITI Non-Linear Model):   0.0106
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6655
 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):  3.97E-010 Pa (2.98E-012 mm Hg)
  Log Koa (Koawin est  ): 22.991
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.55E+003 
       Octanol/air (Koa) model:  2.4E+010 
   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 = 404.0112 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.062 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.925E+007
      Log Koc:  7.594 

 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 = 4.128 (BCF = 1.343e+004)
       log Kow used: 6.27 (estimated)

 Volatilization from Water:
    Henry LC:  4.65E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.6E+015  hours   (1.083E+014 days)
    Half-Life from Model Lake : 2.837E+016  hours   (1.182E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              93.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.24  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       6.16e-007       0.635        1000       
   Water     1.87            1.44e+003    1000       
   Soil      46.9            2.88e+003    1000       
   Sediment  51.2            1.3e+004     0          
     Persistence Time: 5.61e+003 hr

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