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Search term: MF = 'C_{13}H_{10}BrN'
ChemSpider 2D Image | 3-Bromo-9-methyl-9H-carbazole | C13H10BrN

3-Bromo-9-methyl-9H-carbazole

  • Molecular FormulaC13H10BrN
  • Average mass260.129 Da
  • Monoisotopic mass258.999664 Da
  • ChemSpider ID2010997

More details:

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

3-Brom-9-methyl-9H-carbazol [German] [ACD/IUPAC Name]
3-Bromo-9-methyl-9H-carbazole [ACD/IUPAC Name]
3-Bromo-9-méthyl-9H-carbazole [French] [ACD/IUPAC Name]
9H-Carbazole, 3-bromo-9-methyl- [ACD/Index Name]
[91828-08-9] [RN]
3-Bromo-9-methyl-9H-carbazole|3-Bromo-9-methylcarbazole
3-Bromo-9-methylcarbazole
91828-08-9 [RN]
MFCD00276495 [MDL number]

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

CCRIS 4693 [DBID]
ZINC03138231 [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: 390.8±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.0±3.0 kJ/mol
    Flash Point: 190.2±22.9 °C
    Index of Refraction: 1.662
    Molar Refractivity: 66.1±0.5 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 4.76
    ACD/LogD (pH 5.5): 4.82
    ACD/BCF (pH 5.5): 2726.80
    ACD/KOC (pH 5.5): 10019.27
    ACD/LogD (pH 7.4): 4.82
    ACD/BCF (pH 7.4): 2726.80
    ACD/KOC (pH 7.4): 10019.27
    Polar Surface Area: 5 Å2
    Polarizability: 26.2±0.5 10-24cm3
    Surface Tension: 44.6±7.0 dyne/cm
    Molar Volume: 178.8±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000186 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):  0.1476
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6608 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.99E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.055E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -3.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.643
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3081
   Biowin2 (Non-Linear Model)     :   0.0101
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2335  (months      )
   Biowin4 (Primary Survey Model) :   3.0309  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0781
   Biowin6 (MITI Non-Linear Model):   0.0304
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9864
 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):  0.0248 Pa (0.000186 mm Hg)
  Log Koa (Koawin est  ): 8.643
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000121 
       Octanol/air (Koa) model:  0.000108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00435 
       Mackay model           :  0.00958 
       Octanol/air (Koa) model:  0.00856 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.5301 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.039 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00697 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3875
      Log Koc:  3.588 

 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 = 2.941 (BCF = 873)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.99E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      317.5  hours   (13.23 days)
    Half-Life from Model Lake :       3598  hours   (149.9 days)

 Removal In Wastewater Treatment:
    Total removal:              67.37  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.72  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0509          2.08         1000       
   Water     10.6            1.44e+003    1000       
   Soil      71.6            2.88e+003    1000       
   Sediment  17.7            1.3e+004     0          
     Persistence Time: 1.93e+003 hr

    Click to predict properties on the Chemicalize site


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