ChemSpider 2D Image | 3-[1-(4-Bromophenyl)-1H-tetrazol-5-yl]-5-methyl-1H-indole | C16H12BrN5

3-[1-(4-Bromophenyl)-1H-tetrazol-5-yl]-5-methyl-1H-indole

  • Molecular FormulaC16H12BrN5
  • Average mass354.204 Da
  • Monoisotopic mass353.027588 Da
  • ChemSpider ID17965438

More details:

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

1H-Indole, 3-[1-(4-bromophenyl)-1H-tetrazol-5-yl]-5-methyl- [ACD/Index Name]
3-[1-(4-bromophenyl)-1H-1,2,3,4-tetraazol-5-yl]-5-methyl-1H-indole
3-[1-(4-Bromophenyl)-1H-tetrazol-5-yl]-5-methyl-1H-indole [ACD/IUPAC Name]
3-[1-(4-Bromophényl)-1H-tétrazol-5-yl]-5-méthyl-1H-indole [French] [ACD/IUPAC Name]
3-[1-(4-Bromphenyl)-1H-tetrazol-5-yl]-5-methyl-1H-indol [German] [ACD/IUPAC Name]
1-(4-bromophenyl)-5-(5-methylindol-3-yl)-1,2,3,4-tetraazole
3-(1-(4-bromophenyl)-1H-tetrazol-5-yl)-5-methyl-1H-indole
3-[1-(4-bromophenyl)-1H-tetraazol-5-yl]-5-methyl-1H-indole
392317-84-9 [RN]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 571.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.7±3.0 kJ/mol
    Flash Point: 299.3±32.9 °C
    Index of Refraction: 1.762
    Molar Refractivity: 89.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.75
    ACD/LogD (pH 5.5): 3.67
    ACD/BCF (pH 5.5): 360.30
    ACD/KOC (pH 5.5): 2353.22
    ACD/LogD (pH 7.4): 3.67
    ACD/BCF (pH 7.4): 360.30
    ACD/KOC (pH 7.4): 2353.24
    Polar Surface Area: 59 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 58.8±7.0 dyne/cm
    Molar Volume: 217.5±7.0 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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-010  (Modified Grain method)
    Subcooled liquid VP: 1.72E-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):  6.673
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.939 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.097E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -12.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.749
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5232
   Biowin2 (Non-Linear Model)     :   0.0422
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2056  (months      )
   Biowin4 (Primary Survey Model) :   3.1147  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0677
   Biowin6 (MITI Non-Linear Model):   0.0072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2991
 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):  2.29E-006 Pa (1.72E-008 mm Hg)
  Log Koa (Koawin est  ): 15.749
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31 
       Octanol/air (Koa) model:  1.38E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.2806 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.107E+006
      Log Koc:  6.324 

 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 = 1.953 (BCF = 89.72)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.959E+010  hours   (3.733E+009 days)
    Half-Life from Model Lake : 9.773E+011  hours   (4.072E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       4.43e-006       1.28         1000       
   Water     9.3             1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.705           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

    Click to predict properties on the Chemicalize site


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