ChemSpider 2D Image | 3,3'-[(5-Methyl-2-furyl)methylene]bis(2-methyl-1H-indole) | C24H22N2O

3,3'-[(5-Methyl-2-furyl)methylene]bis(2-methyl-1H-indole)

  • Molecular FormulaC24H22N2O
  • Average mass354.444 Da
  • Monoisotopic mass354.173218 Da
  • ChemSpider ID3166368

More details:

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

1H-Indole, 3,3'-[(5-methyl-2-furanyl)methylene]bis[2-methyl- [ACD/Index Name]
2-methyl-3-[(5-methyl-2-furyl)(2-methyl-1H-indol-3-yl)methyl]-1H-indole
3,3'-[(5-Methyl-2-furyl)methylen]bis(2-methyl-1H-indol) [German] [ACD/IUPAC Name]
3,3'-[(5-Methyl-2-furyl)methylene]bis(2-methyl-1H-indole) [ACD/IUPAC Name]
3,3'-[(5-Méthyl-2-furyl)méthylène]bis(2-méthyl-1H-indole) [French] [ACD/IUPAC Name]
2-[bis(2-methylindol-3-yl)methyl]-5-methylfuran
2-METHYL-3-[(2-METHYL-1H-INDOL-3-YL)(5-METHYLFURAN-2-YL)METHYL]-1H-INDOLE
3,3'-[(5-methylfuran-2-yl)methanediyl]bis(2-methyl-1H-indole)

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

EU-0043507 [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: 546.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.4±3.0 kJ/mol
Flash Point: 276.5±22.7 °C
Index of Refraction: 1.696
Molar Refractivity: 111.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.08
ACD/LogD (pH 5.5): 6.21
ACD/BCF (pH 5.5): 31044.24
ACD/KOC (pH 5.5): 57140.52
ACD/LogD (pH 7.4): 6.21
ACD/BCF (pH 7.4): 31044.27
ACD/KOC (pH 7.4): 57140.58
Polar Surface Area: 45 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 54.3±3.0 dyne/cm
Molar Volume: 289.2±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) =  7.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.91E-011  (Modified Grain method)
    Subcooled liquid VP: 8.78E-009 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):  0.0004593
       log Kow used: 7.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00092904 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.017E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.02  (KowWin est)
  Log Kaw used:  -10.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7975
   Biowin2 (Non-Linear Model)     :   0.5705
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1165  (months      )
   Biowin4 (Primary Survey Model) :   3.0622  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1456
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3149
 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):  1.17E-006 Pa (8.78E-009 mm Hg)
  Log Koa (Koawin est  ): 17.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.56 
       Octanol/air (Koa) model:  4.49E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 329.5796 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.366 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.031E+007
      Log Koc:  7.605 

 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 = 4.786 (BCF = 6.108e+004)
       log Kow used: 7.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.874E+008  hours   (3.281E+007 days)
    Half-Life from Model Lake : 8.589E+009  hours   (3.579E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.85  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.08  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       0.000438        0.779        1000       
   Water     1.3             1.44e+003    1000       
   Soil      42.3            2.88e+003    1000       
   Sediment  56.4            1.3e+004     0          
     Persistence Time: 6.01e+003 hr

Click to predict properties on the Chemicalize site


Advertisement