ChemSpider 2D Image | 1-(5-Bromo-1H-indol-3-yl)-2,2,2-trifluoroethanone | C10H5BrF3NO

1-(5-Bromo-1H-indol-3-yl)-2,2,2-trifluoroethanone

  • Molecular FormulaC10H5BrF3NO
  • Average mass292.052 Da
  • Monoisotopic mass290.950653 Da
  • ChemSpider ID1633450

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

1-(5-Brom-1H-indol-3-yl)-2,2,2-trifluorethanon [German] [ACD/IUPAC Name]
1-(5-Bromo-1H-indol-3-yl)-2,2,2-trifluoroethanone [ACD/IUPAC Name]
1-(5-Bromo-1H-indol-3-yl)-2,2,2-trifluoroéthanone [French] [ACD/IUPAC Name]
32387-18-1 [RN]
Ethanone, 1-(5-bromo-1H-indol-3-yl)-2,2,2-trifluoro- [ACD/Index Name]
[32387-18-1] [RN]
1-(5-bromo-1H-indol-3-yl)-2,2,2-trifluoroethan-1-one
1-(5-Bromo-1H-indol-3-yl)-2,2,2-trifluoro-ethanone
1-(5-bromo-indol-3-yl)-2,2,2-trifluoro-ethanone
3-(TRIFLUOROACETYL)-5-Bromoindole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02829015 [DBID]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 363.8±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.0±3.0 kJ/mol
    Flash Point: 173.8±26.5 °C
    Index of Refraction: 1.599
    Molar Refractivity: 56.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.40
    ACD/LogD (pH 5.5): 3.37
    ACD/BCF (pH 5.5): 215.30
    ACD/KOC (pH 5.5): 1627.81
    ACD/LogD (pH 7.4): 3.37
    ACD/BCF (pH 7.4): 215.30
    ACD/KOC (pH 7.4): 1627.80
    Polar Surface Area: 33 Å2
    Polarizability: 22.5±0.5 10-24cm3
    Surface Tension: 45.1±3.0 dyne/cm
    Molar Volume: 166.0±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.55E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000262 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):  34.53
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.311 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.06E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.951E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -6.684  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.724
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0154
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8823  (months      )
   Biowin4 (Primary Survey Model) :   2.9762  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2128
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0625
 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):  0.0349 Pa (0.000262 mm Hg)
  Log Koa (Koawin est  ): 9.724
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.59E-005 
       Octanol/air (Koa) model:  0.0013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00309 
       Mackay model           :  0.00682 
       Octanol/air (Koa) model:  0.0942 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.5481 E-12 cm3/molecule-sec
      Half-Life =     0.264 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.165 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00496 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2026
      Log Koc:  3.307 

 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 = 0.802 (BCF = 6.334)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  5.06E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.977E+005  hours   (8239 days)
    Half-Life from Model Lake : 2.157E+006  hours   (8.989E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               6.04  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       0.0224          6.33         1000       
   Water     11.2            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  0.309           1.3e+004     0          
     Persistence Time: 2.46e+003 hr

    Click to predict properties on the Chemicalize site


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