ChemSpider 2D Image | 3,3'-(1H-Imidazole-2,5-diyl)bis(1H-indole) | C19H14N4

3,3'-(1H-Imidazole-2,5-diyl)bis(1H-indole)

  • Molecular FormulaC19H14N4
  • Average mass298.341 Da
  • Monoisotopic mass298.121857 Da
  • ChemSpider ID8058403

More details:

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

1H-Indole, 3,3'-(1H-imidazole-2,5-diyl)bis- [ACD/Index Name]
3,3'-(1H-Imidazol-2,5-diyl)bis(1H-indol) [German] [ACD/IUPAC Name]
3,3'-(1H-Imidazole-2,5-diyl)bis(1H-indole) [ACD/IUPAC Name]
3,3'-(1H-Imidazole-2,5-diyl)bis(1H-indole) [French] [ACD/IUPAC Name]
134779-34-3 [RN]
nortopsentin D
Nortopsentine D

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

Density: 1.4±0.1 g/cm3
Boiling Point: 710.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 100.2±3.0 kJ/mol
Flash Point: 335.6±23.1 °C
Index of Refraction: 1.800
Molar Refractivity: 92.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.43
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 2.66
ACD/KOC (pH 5.5): 16.12
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 79.58
ACD/KOC (pH 7.4): 482.24
Polar Surface Area: 60 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 73.9±3.0 dyne/cm
Molar Volume: 216.4±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-013  (Modified Grain method)
    Subcooled liquid VP: 5.57E-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):  0.661
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.65433 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.99E-016  atm-m3/mole
   Group Method:   7.56E-018  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.552E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -13.611  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.321
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6055
   Biowin2 (Non-Linear Model)     :   0.2266
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5399  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4173  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0851
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2136
 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):  7.43E-009 Pa (5.57E-011 mm Hg)
  Log Koa (Koawin est  ): 17.321
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  404 
       Octanol/air (Koa) model:  5.14E+004 
   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 = 244.6789 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.525 Hrs
   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    :  5.241E+005
      Log Koc:  5.719 

 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 = 2.157 (BCF = 143.5)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  5.99E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.688E+012  hours   (7.035E+010 days)
    Half-Life from Model Lake : 1.842E+013  hours   (7.674E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              18.76  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.53  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       0.000126        1.05         1000       
   Water     11.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.35            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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