ChemSpider 2D Image | 3,3'-(2-Thienylmethylene)bis(1H-indole) | C21H16N2S

3,3'-(2-Thienylmethylene)bis(1H-indole)

  • Molecular FormulaC21H16N2S
  • Average mass328.430 Da
  • Monoisotopic mass328.103424 Da
  • ChemSpider ID2213870

More details:

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

102241-69-0 [RN]
1H-Indole, 3,3'-(2-thienylmethylene)bis- [ACD/Index Name]
3,3'-(2-Thienylmethylen)bis(1H-indol) [German] [ACD/IUPAC Name]
3,3'-(2-Thienylmethylene)bis(1H-indole) [ACD/IUPAC Name]
3,3'-(2-Thiénylméthylène)bis(1H-indole) [French] [ACD/IUPAC Name]
3-[1H-indol-3-yl(thiophen-2-yl)methyl]-1H-indole
[102241-69-0] [RN]
3,3'-(2-thienylmethylene)bis-1H-indole
3,3'-(thiophen-2-ylmethanediyl)bis(1H-indole)
3,3'-(thiophen-2-ylmethylene)bis(1 h -indole)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04953280 [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: 574.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.8±3.0 kJ/mol
    Flash Point: 283.9±19.1 °C
    Index of Refraction: 1.773
    Molar Refractivity: 102.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.22
    ACD/LogD (pH 5.5): 5.49
    ACD/BCF (pH 5.5): 8777.19
    ACD/KOC (pH 5.5): 23133.64
    ACD/LogD (pH 7.4): 5.49
    ACD/BCF (pH 7.4): 8777.19
    ACD/KOC (pH 7.4): 23133.64
    Polar Surface Area: 60 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 64.9±3.0 dyne/cm
    Molar Volume: 247.0±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) =  5.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-010  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  0.006853
       log Kow used: 5.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0074121 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.69E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.261E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.83  (KowWin est)
  Log Kaw used:  -10.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.463
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6459
   Biowin2 (Non-Linear Model)     :   0.2539
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3985  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3054  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1679
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4859
 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):  1.97E-006 Pa (1.48E-008 mm Hg)
  Log Koa (Koawin est  ): 16.463
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52 
       Octanol/air (Koa) model:  7.13E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 224.5496 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.572 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.104E+006
      Log Koc:  6.959 

 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 = 3.786 (BCF = 6112)
       log Kow used: 5.83 (estimated)

 Volatilization from Water:
    Henry LC:  5.69E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.865E+009  hours   (7.77E+007 days)
    Half-Life from Model Lake : 2.034E+010  hours   (8.476E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              91.27  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.51  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       0.00021         1.14         1000       
   Water     3.89            900          1000       
   Soil      51.7            1.8e+003     1000       
   Sediment  44.4            8.1e+003     0          
     Persistence Time: 3.16e+003 hr

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