ChemSpider 2D Image | 5-BROMOINDOLE-3-ACETAMIDE | C10H9BrN2O

5-BROMOINDOLE-3-ACETAMIDE

  • Molecular FormulaC10H9BrN2O
  • Average mass253.095 Da
  • Monoisotopic mass251.989822 Da
  • ChemSpider ID227132

More details:

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

196081-79-5 [RN]
1H-Indole-3-acetamide, 5-bromo- [ACD/Index Name]
2-(5-Brom-1H-indol-3-yl)acetamid [German] [ACD/IUPAC Name]
2-(5-Bromo-1H-indol-3-yl)acetamide [ACD/IUPAC Name]
2-(5-Bromo-1H-indol-3-yl)acétamide [French] [ACD/IUPAC Name]
5-Bromo-1H-indole-3-acetamide
5-BROMOINDOLE-3-ACETAMIDE
MFCD00022752 [MDL number]
[196081-79-5] [RN]
[4-[3-(diethylcarbamoyl)phenyl]phenyl] acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
NSC88146 [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: 517.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.0±3.0 kJ/mol
    Flash Point: 266.8±27.3 °C
    Index of Refraction: 1.711
    Molar Refractivity: 59.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.23
    ACD/LogD (pH 5.5): 1.75
    ACD/BCF (pH 5.5): 12.66
    ACD/KOC (pH 5.5): 214.12
    ACD/LogD (pH 7.4): 1.75
    ACD/BCF (pH 7.4): 12.66
    ACD/KOC (pH 7.4): 214.12
    Polar Surface Area: 59 Å2
    Polarizability: 23.5±0.5 10-24cm3
    Surface Tension: 65.8±3.0 dyne/cm
    Molar Volume: 151.7±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.06E-008  (Modified Grain method)
    Subcooled liquid VP: 2.28E-006 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):  1196
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1975 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.91E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.687E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -11.617  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.117
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7815
   Biowin2 (Non-Linear Model)     :   0.7321
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3748  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4660  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2298
   Biowin6 (MITI Non-Linear Model):   0.1154
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2353
 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):  0.000304 Pa (2.28E-006 mm Hg)
  Log Koa (Koawin est  ): 13.117
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00987 
       Octanol/air (Koa) model:  3.21 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.263 
       Mackay model           :  0.441 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.5158 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.102 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.352 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2270
      Log Koc:  3.356 

 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 = 0.453 (BCF = 2.838)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  5.91E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.576E+010  hours   (6.567E+008 days)
    Half-Life from Model Lake : 1.719E+011  hours   (7.164E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       9.96e-007       2.2          1000       
   Water     32.9            900          1000       
   Soil      67              1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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