ChemSpider 2D Image | 6-Bromo-9-ethyl-2,3,4,9-tetrahydro-carbazol-1-one | C14H14BrNO

6-Bromo-9-ethyl-2,3,4,9-tetrahydro-carbazol-1-one

  • Molecular FormulaC14H14BrNO
  • Average mass292.171 Da
  • Monoisotopic mass291.025879 Da
  • ChemSpider ID632861

More details:

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

1H-Carbazol-1-one, 6-bromo-9-ethyl-2,3,4,9-tetrahydro- [ACD/Index Name]
6-Brom-9-ethyl-2,3,4,9-tetrahydro-1H-carbazol-1-on [German] [ACD/IUPAC Name]
6-Bromo-9-ethyl-2,3,4,9-tetrahydro-1H-carbazol-1-one [ACD/IUPAC Name]
6-Bromo-9-éthyl-2,3,4,9-tétrahydro-1H-carbazol-1-one [French] [ACD/IUPAC Name]
6-Bromo-9-ethyl-2,3,4,9-tetrahydro-carbazol-1-one
329070-81-7 [RN]
6-bromo-9-ethyl-2,3,4,9-tetrahydro-4aH-carbazol-1-one
6-bromo-9-ethyl-3,4-dihydro-2H-carbazol-1-one
AC1LF8SO
AGN-PC-0JVHV3
More...

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

BAS 01261516 [DBID]
TimTec1_001183 [DBID]
ZINC00131440 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 439.9±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.7±3.0 kJ/mol
    Flash Point: 219.8±27.3 °C
    Index of Refraction: 1.668
    Molar Refractivity: 71.6±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.32
    ACD/LogD (pH 5.5): 4.20
    ACD/BCF (pH 5.5): 914.97
    ACD/KOC (pH 5.5): 4585.38
    ACD/LogD (pH 7.4): 4.20
    ACD/BCF (pH 7.4): 914.97
    ACD/KOC (pH 7.4): 4585.38
    Polar Surface Area: 22 Å2
    Polarizability: 28.4±0.5 10-24cm3
    Surface Tension: 48.1±7.0 dyne/cm
    Molar Volume: 192.2±7.0 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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-006  (Modified Grain method)
    Subcooled liquid VP: 1.67E-005 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):  1.64
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.105 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.344E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -6.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.907
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5596
   Biowin2 (Non-Linear Model)     :   0.0633
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3202  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1819  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1857
   Biowin6 (MITI Non-Linear Model):   0.0820
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2575
 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):  0.00223 Pa (1.67E-005 mm Hg)
  Log Koa (Koawin est  ): 10.907
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00135 
       Octanol/air (Koa) model:  0.0198 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0464 
       Mackay model           :  0.0973 
       Octanol/air (Koa) model:  0.613 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.1427 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.643 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0719 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5575
      Log Koc:  3.746 

 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 = 1.994 (BCF = 98.66)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.481E+004  hours   (3534 days)
    Half-Life from Model Lake : 9.254E+005  hours   (3.856E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  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       0.0495          3.29         1000       
   Water     11.8            900          1000       
   Soil      77.4            1.8e+003     1000       
   Sediment  10.8            8.1e+003     0          
     Persistence Time: 1.6e+003 hr

    Click to predict properties on the Chemicalize site


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