ChemSpider 2D Image | CHEMBRDG-BB 5356400 | C14H10BrNO

CHEMBRDG-BB 5356400

  • Molecular FormulaC14H10BrNO
  • Average mass288.139 Da
  • Monoisotopic mass286.994568 Da
  • ChemSpider ID1363516

More details:

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

1-(3-Brom-9H-carbazol-9-yl)ethanon [German] [ACD/IUPAC Name]
1-(3-Bromo-9H-carbazol-9-yl)ethanone [ACD/IUPAC Name]
1-(3-Bromo-9H-carbazol-9-yl)éthanone [French] [ACD/IUPAC Name]
177775-86-9 [RN]
CHEMBRDG-BB 5356400
Ethanone, 1-(3-bromo-9H-carbazol-9-yl)- [ACD/Index Name]
1-(3-bromo-9H-carbazol-9-yl)ethan-1-one
1-(3-bromocarbazol-9-yl)ethanone
1-(3-Bromo-carbazol-9-yl)-ethanone
9-acetyl-3-bromo-9H-carbazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv3_000625 [DBID]
ZINC02030397 [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: 366.8±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.3±3.0 kJ/mol
    Flash Point: 175.6±22.9 °C
    Index of Refraction: 1.668
    Molar Refractivity: 71.6±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 4.39
    ACD/LogD (pH 5.5): 4.32
    ACD/BCF (pH 5.5): 1122.00
    ACD/KOC (pH 5.5): 5306.21
    ACD/LogD (pH 7.4): 4.32
    ACD/BCF (pH 7.4): 1122.00
    ACD/KOC (pH 7.4): 5306.21
    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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.36E-007  (Modified Grain method)
    Subcooled liquid VP: 1.07E-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):  0.6332
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.837 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.808E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -6.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5000
   Biowin2 (Non-Linear Model)     :   0.0595
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4264  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2785  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0796
   Biowin6 (MITI Non-Linear Model):   0.0314
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0885
 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):  0.00143 Pa (1.07E-005 mm Hg)
  Log Koa (Koawin est  ): 9.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0021 
       Octanol/air (Koa) model:  0.00244 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0706 
       Mackay model           :  0.144 
       Octanol/air (Koa) model:  0.164 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.2822 E-12 cm3/molecule-sec
      Half-Life =     0.423 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.077 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.107 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5939
      Log Koc:  3.774 

 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 = 2.227 (BCF = 168.7)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.412E+004  hours   (2672 days)
    Half-Life from Model Lake : 6.996E+005  hours   (2.915E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              21.84  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.58  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       0.0913          10.2         1000       
   Water     12.7            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  1.87            8.1e+003     0          
     Persistence Time: 1.6e+003 hr

    Click to predict properties on the Chemicalize site


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