ChemSpider 2D Image | 5,7-Dibromoindole | C8H5Br2N

5,7-Dibromoindole

  • Molecular FormulaC8H5Br2N
  • Average mass274.940 Da
  • Monoisotopic mass272.878845 Da
  • ChemSpider ID541916

More details:






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

1H-Indole, 5,7-dibromo- [ACD/Index Name]
36132-08-8 [RN]
5,7-Dibrom-1H-indol [German] [ACD/IUPAC Name]
5,7-Dibromo-1H-indole [ACD/IUPAC Name]
5,7-Dibromo-1H-indole [French] [ACD/IUPAC Name]
5,7-Dibromoindole
MFCD03090642 [MDL number]
"5,7-DIBROMO-1H-INDOLE"|"5,7-DIBROMO-1H-INDOLE"
[36132-08-8]
36132-08-8?
More...

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

ZINC00390444 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.0±0.1 g/cm3
Boiling Point: 368.5±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.1±3.0 kJ/mol
Flash Point: 176.7±22.3 °C
Index of Refraction: 1.736
Molar Refractivity: 53.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 518.61
ACD/KOC (pH 5.5): 3054.13
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 518.61
ACD/KOC (pH 7.4): 3054.13
Polar Surface Area: 16 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 58.8±3.0 dyne/cm
Molar Volume: 134.2±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.39E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000392 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):  9.094
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.967 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-007  atm-m3/mole
   Group Method:   3.46E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.542E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -5.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.069
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3960
   Biowin2 (Non-Linear Model)     :   0.0140
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3196  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1440  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2606
   Biowin6 (MITI Non-Linear Model):   0.1271
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  0.0523 Pa (0.000392 mm Hg)
  Log Koa (Koawin est  ): 9.069
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.74E-005 
       Octanol/air (Koa) model:  0.000288 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00207 
       Mackay model           :  0.00457 
       Octanol/air (Koa) model:  0.0225 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.7857 E-12 cm3/molecule-sec
      Half-Life =     0.385 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.619 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00332 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2668
      Log Koc:  3.426 

 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 = 2.253 (BCF = 179)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2807  hours   (117 days)
    Half-Life from Model Lake : 3.077E+004  hours   (1282 days)

 Removal In Wastewater Treatment:
    Total removal:              22.96  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.68  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.314           9.24         1000       
   Water     16.7            900          1000       
   Soil      80.4            1.8e+003     1000       
   Sediment  2.63            8.1e+003     0          
     Persistence Time: 1.14e+003 hr




                    

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