ChemSpider 2D Image | biindolyl | C16H12N2

biindolyl

  • Molecular FormulaC16H12N2
  • Average mass232.280 Da
  • Monoisotopic mass232.100052 Da
  • ChemSpider ID9195938

More details:

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

1H,1'H-2,2'-Biindol [German] [ACD/IUPAC Name]
1H,1'H-2,2'-Biindole [ACD/IUPAC Name]
1H,1'H-2,2'-Biindole [French] [ACD/IUPAC Name]
2,2'-Bi-1H-indole [ACD/Index Name]
2,2'-Biindolyl
40899-99-8 [RN]
biindolyl
"1H,1`H-2,2`-BIINDOLE"
"1H,1`H-2,2`-BIINDOLE"|"1H,1`H-2,2`-BIINDOLE"
[40899-99-8] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD09839789 [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: 523.5±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.7±3.0 kJ/mol
    Flash Point: 246.1±14.4 °C
    Index of Refraction: 1.781
    Molar Refractivity: 75.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 5.38
    ACD/LogD (pH 5.5): 4.94
    ACD/BCF (pH 5.5): 3347.58
    ACD/KOC (pH 5.5): 11603.62
    ACD/LogD (pH 7.4): 4.94
    ACD/BCF (pH 7.4): 3347.66
    ACD/KOC (pH 7.4): 11603.92
    Polar Surface Area: 32 Å2
    Polarizability: 29.9±0.5 10-24cm3
    Surface Tension: 63.8±3.0 dyne/cm
    Molar Volume: 179.6±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.09E-008  (Modified Grain method)
    Subcooled liquid VP: 1.52E-006 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):  1.114
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1746 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-011  atm-m3/mole
   Group Method:   5.87E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.397E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -9.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.219
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6370
   Biowin2 (Non-Linear Model)     :   0.4281
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6858  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5126  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1033
   Biowin6 (MITI Non-Linear Model):   0.0484
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1182
 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):  0.000203 Pa (1.52E-006 mm Hg)
  Log Koa (Koawin est  ): 13.219
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0148 
       Octanol/air (Koa) model:  4.06 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.348 
       Mackay model           :  0.542 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.445 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.266E+005
      Log Koc:  5.355 

 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 = 2.288 (BCF = 194.1)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.52E+007  hours   (6.334E+005 days)
    Half-Life from Model Lake : 1.658E+008  hours   (6.91E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       0.000709        1.28         1000       
   Water     11.2            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  1.99            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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