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ChemSpider 2D Image | 5-Bromoindole | C8H6BrN

5-Bromoindole

  • Molecular FormulaC8H6BrN
  • Average mass196.044 Da
  • Monoisotopic mass194.968353 Da
  • ChemSpider ID23286

More details:

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

10075-50-0 [RN]
1H-Indole, 5-bromo- [ACD/Index Name]
233-208-7 [EINECS]
5-Brom-1H-indol [German] [ACD/IUPAC Name]
5-Bromo-1H-indole [ACD/IUPAC Name]
5-Bromo-1H-indole [French] [ACD/IUPAC Name]
5-Bromoindole
1H-Indole, 5-bromo- (9CI)
233-208-7MFCD00005670
5-​bromoindole
More...

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

MFCD00005670 [DBID]
B68607_ALDRICH [DBID]
B-8420 [DBID]
B-8424 [DBID]
BR-31145 [DBID]
CCRIS 4693 [DBID]
CHEMBL325917 [DBID]
IN-0044 [DBID]
Jsp000159 [DBID]
Maybridge1_006195 [DBID]
More...

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

Density: 1.7±0.1 g/cm3
Boiling Point: 316.9±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 53.6±3.0 kJ/mol
Flash Point: 145.5±20.4 °C
Index of Refraction: 1.712
Molar Refractivity: 46.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 151.80
ACD/KOC (pH 5.5): 1267.55
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 151.80
ACD/KOC (pH 7.4): 1267.55
Polar Surface Area: 16 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 54.8±3.0 dyne/cm
Molar Volume: 118.1±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) =  2.94
    Log Kow (Exper. database match) =  3.00
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000663  (Modified Grain method)
    MP  (exp database):  90-92 deg C
    Subcooled liquid VP: 0.0028 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):  125.6
       log Kow used: 3.00 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  159.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.53E-007  atm-m3/mole
   Group Method:   8.29E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.362E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (exp database)
  Log Kaw used:  -4.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.841
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5439
   Biowin2 (Non-Linear Model)     :   0.1895
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6299  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4114  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3368
   Biowin6 (MITI Non-Linear Model):   0.2629
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3589
 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):  0.373 Pa (0.0028 mm Hg)
  Log Koa (Koawin est  ): 7.841
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.04E-006 
       Octanol/air (Koa) model:  1.7E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00029 
       Mackay model           :  0.000642 
       Octanol/air (Koa) model:  0.00136 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.9439 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.324 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000466 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1613
      Log Koc:  3.208 

 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 = 1.610 (BCF = 40.74)
       log Kow used: 3.00 (expkow database)

 Volatilization from Water:
    Henry LC:  8.29E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      990.3  hours   (41.26 days)
    Half-Life from Model Lake : 1.092E+004  hours   (455 days)

 Removal In Wastewater Treatment:
    Total removal:               5.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.56  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.121           2.65         1000       
   Water     19.6            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  0.446           8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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