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Search term: HHGCMGFYSAVUJI (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 3,3'-(2-Furylmethylene)bis(2-methyl-1H-indole) | C23H20N2O

3,3'-(2-Furylmethylene)bis(2-methyl-1H-indole)

  • Molecular FormulaC23H20N2O
  • Average mass340.418 Da
  • Monoisotopic mass340.157562 Da
  • ChemSpider ID2217929

More details:

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

1H-Indole, 3,3'-(2-furanylmethylene)bis[2-methyl- [ACD/Index Name]
3,3'-(2-Furylmethylen)bis(2-methyl-1H-indol) [German] [ACD/IUPAC Name]
3,3'-(2-Furylmethylene)bis(2-methyl-1H-indole) [ACD/IUPAC Name]
3,3'-(2-Furylméthylène)bis(2-méthyl-1H-indole) [French] [ACD/IUPAC Name]
138801-74-8 [RN]
2-[bis(2-methylindol-3-yl)methyl]furan
3,3'-(furan-2-ylmethanediyl)bis(2-methyl-1H-indole)
3,3'-(furan-2-ylmethylene)bis(2-methyl-1H-indole)
3-[(furan-2-yl)(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole
3-[2-furyl(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03893307 [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: 539.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 78.6±3.0 kJ/mol
Flash Point: 274.9±22.7 °C
Index of Refraction: 1.709
Molar Refractivity: 106.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.62
ACD/LogD (pH 5.5): 5.66
ACD/BCF (pH 5.5): 11752.66
ACD/KOC (pH 5.5): 28509.65
ACD/LogD (pH 7.4): 5.66
ACD/BCF (pH 7.4): 11752.67
ACD/KOC (pH 7.4): 28509.68
Polar Surface Area: 45 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 56.3±3.0 dyne/cm
Molar Volume: 272.9±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) =  6.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-010  (Modified Grain method)
    Subcooled liquid VP: 1.73E-008 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):  0.001637
       log Kow used: 6.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0029913 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.323E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.47  (KowWin est)
  Log Kaw used:  -10.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.755
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7495
   Biowin2 (Non-Linear Model)     :   0.4765
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2223  (months      )
   Biowin4 (Primary Survey Model) :   3.1510  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1371
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0386
 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):  2.31E-006 Pa (1.73E-008 mm Hg)
  Log Koa (Koawin est  ): 16.755
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.3 
       Octanol/air (Koa) model:  1.4E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 298.2969 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.817 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.489E+007
      Log Koc:  7.396 

 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 = 4.282 (BCF = 1.915e+004)
       log Kow used: 6.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.506E+008  hours   (3.544E+007 days)
    Half-Life from Model Lake : 9.279E+009  hours   (3.866E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.39  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.62  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       0.000215        0.861        1000       
   Water     1.63            1.44e+003    1000       
   Soil      44.9            2.88e+003    1000       
   Sediment  53.4            1.3e+004     0          
     Persistence Time: 5.77e+003 hr

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