ChemSpider 2D Image | 4-Bromo-5-methyl-1H-indole | C9H8BrN

4-Bromo-5-methyl-1H-indole

  • Molecular FormulaC9H8BrN
  • Average mass210.070 Da
  • Monoisotopic mass208.984009 Da
  • ChemSpider ID8664038

More details:

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

1H-Indole, 4-bromo-5-methyl- [ACD/Index Name]
4-Brom-5-methyl-1H-indol [German] [ACD/IUPAC Name]
4-Bromo-5-methyl-1H-indole [ACD/IUPAC Name]
4-Bromo-5-méthyl-1H-indole [French] [ACD/IUPAC Name]
610794-15-5 [RN]
[610794-15-5] [RN]
4-bromo-5-methyl-1h-indole(wx633180)
4-BROMO-5-METHYL-1H-INDOLE|4-BROMO-5-METHYL-1H-INDOLE
4-Bromo-5-methylindole
5-methyl-4-bromo indole
More...

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 328.5±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 54.8±3.0 kJ/mol
    Flash Point: 152.4±22.3 °C
    Index of Refraction: 1.685
    Molar Refractivity: 51.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.37
    ACD/LogD (pH 5.5): 3.49
    ACD/BCF (pH 5.5): 264.14
    ACD/KOC (pH 5.5): 1884.32
    ACD/LogD (pH 7.4): 3.49
    ACD/BCF (pH 7.4): 264.14
    ACD/KOC (pH 7.4): 1884.32
    Polar Surface Area: 16 Å2
    Polarizability: 20.2±0.5 10-24cm3
    Surface Tension: 50.9±3.0 dyne/cm
    Molar Volume: 134.3±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000308  (Modified Grain method)
    Subcooled liquid VP: 0.00129 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):  40.44
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.981 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.89E-007  atm-m3/mole
   Group Method:   8.88E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.105E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -4.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.289
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5919
   Biowin2 (Non-Linear Model)     :   0.2544
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5241  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3226  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3283
   Biowin6 (MITI Non-Linear Model):   0.2229
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0826
 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):  0.172 Pa (0.00129 mm Hg)
  Log Koa (Koawin est  ): 8.289
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E-005 
       Octanol/air (Koa) model:  4.78E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00063 
       Mackay model           :  0.00139 
       Octanol/air (Koa) model:  0.00381 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.1562 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.096 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00101 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2723
      Log Koc:  3.435 

 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 = 1.989 (BCF = 97.48)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  8.88E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      957.1  hours   (39.88 days)
    Half-Life from Model Lake : 1.056E+004  hours   (440.1 days)

 Removal In Wastewater Treatment:
    Total removal:              12.85  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0966          2.19         1000       
   Water     18.1            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  1.28            8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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