ChemSpider 2D Image | 6-Bromo-3-formylindole | C9H6BrNO

6-Bromo-3-formylindole

  • Molecular FormulaC9H6BrNO
  • Average mass224.054 Da
  • Monoisotopic mass222.963272 Da
  • ChemSpider ID2073721

More details:

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

17826-04-9 [RN]
1H-Indole-3-carboxaldehyde, 6-bromo- [ACD/Index Name]
6-Brom-1H-indol-3-carbaldehyd [German] [ACD/IUPAC Name]
6-Bromo-1H-indole-3-carbaldehyde [ACD/IUPAC Name]
6-Bromo-1H-indole-3-carbaldéhyde [French] [ACD/IUPAC Name]
6-Bromo-1H-indole-3-carboxaldehyde
6-Bromo-3-formylindole
6-bromoindole-3-carbaldehyde
6-Bromoindole-3-carboxaldehyde
MFCD00792689 [MDL number]
More...

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

666416_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC02569373 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 395.5±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.6±3.0 kJ/mol
Flash Point: 193.0±22.3 °C
Index of Refraction: 1.752
Molar Refractivity: 53.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.46
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 48.09
ACD/KOC (pH 5.5): 556.68
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 48.09
ACD/KOC (pH 7.4): 556.68
Polar Surface Area: 33 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 63.6±3.0 dyne/cm
Molar Volume: 129.7±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.27E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000217 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):  174.5
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  513.92 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.80E-010  atm-m3/mole
   Group Method:   4.35E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.525E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -7.444  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.104
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8152
   Biowin2 (Non-Linear Model)     :   0.9952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5904  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5676  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6566
   Biowin6 (MITI Non-Linear Model):   0.6865
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5769
 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):  0.0289 Pa (0.000217 mm Hg)
  Log Koa (Koawin est  ): 10.104
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000104 
       Octanol/air (Koa) model:  0.00312 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00373 
       Mackay model           :  0.00823 
       Octanol/air (Koa) model:  0.2 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.6124 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.943 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00598 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  325.2
      Log Koc:  2.512 

 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 = 1.350 (BCF = 22.37)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.015E+005  hours   (8395 days)
    Half-Life from Model Lake : 2.198E+006  hours   (9.158E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       0.0309          5.89         1000       
   Water     15.5            900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  0.172           8.1e+003     0          
     Persistence Time: 1.57e+003 hr

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