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Search term: 22190-38-1 (Found by approved synonym)
ChemSpider 2D Image | 1-acetyl-5-bromoindoline | C10H10BrNO

1-acetyl-5-bromoindoline

  • Molecular FormulaC10H10BrNO
  • Average mass240.096 Da
  • Monoisotopic mass238.994568 Da
  • ChemSpider ID630102

More details:

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

1-(5-Brom-2,3-dihydro-1H-indol-1-yl)ethanon [German] [ACD/IUPAC Name]
1-(5-bromo-2,3-dihydro-1H-indol-1-yl)ethan-1-one
1-(5-Bromo-2,3-dihydro-1H-indol-1-yl)ethanone [ACD/IUPAC Name]
1-(5-Bromo-2,3-dihydro-1H-indol-1-yl)éthanone [French] [ACD/IUPAC Name]
1-acetyl-5-bromoindoline
22190-38-1 [RN]
Ethanone, 1-(5-bromo-2,3-dihydro-1H-indol-1-yl)- [ACD/Index Name]
MFCD00056017 [MDL number]
[22190-38-1] [RN]
1-(5-Bromo-2,3-dihydro-1H-indol-1-yl)ethan-1-one, 1-Acetyl-5-bromo-2,3-dihydro-1H-indole, 5-Bromo-2,3-dihydro-1-ethanoyl-1H-indole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A6125_SIGMA [DBID]
CCRIS 4693 [DBID]
Maybridge1_005011 [DBID]
ZINC00124999 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B20509

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

Density: 1.5±0.1 g/cm3
Boiling Point: 423.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.8±3.0 kJ/mol
Flash Point: 210.0±28.7 °C
Index of Refraction: 1.608
Molar Refractivity: 54.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 62.97
ACD/KOC (pH 5.5): 675.24
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 62.98
ACD/KOC (pH 7.4): 675.24
Polar Surface Area: 20 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 157.0±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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.12E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000516 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):  849.9
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5769 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.390E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -6.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.131
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7972
   Biowin2 (Non-Linear Model)     :   0.1041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6433  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7421  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2797
   Biowin6 (MITI Non-Linear Model):   0.0294
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0871
 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):  0.0688 Pa (0.000516 mm Hg)
  Log Koa (Koawin est  ): 8.131
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.36E-005 
       Octanol/air (Koa) model:  3.32E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00157 
       Mackay model           :  0.00348 
       Octanol/air (Koa) model:  0.00265 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.2282 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.256 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.250900 E-17 cm3/molecule-sec
      Half-Life =     0.916 Days (at 7E11 mol/cm3)
      Half-Life =     21.987 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00252 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  430.2
      Log Koc:  2.634 

 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 = 0.652 (BCF = 4.484)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.723E+004  hours   (3635 days)
    Half-Life from Model Lake : 9.518E+005  hours   (3.966E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       0.0619          2.25         1000       
   Water     31.1            900          1000       
   Soil      68.8            1.8e+003     1000       
   Sediment  0.0942          8.1e+003     0          
     Persistence Time: 989 hr

Click to predict properties on the Chemicalize site


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