ChemSpider 2D Image | 3,6-DIBROMO-9-PHENYLCARBAZOLE | C18H11Br2N

3,6-DIBROMO-9-PHENYLCARBAZOLE

  • Molecular FormulaC18H11Br2N
  • Average mass401.095 Da
  • Monoisotopic mass398.925812 Da
  • ChemSpider ID9200972

More details:

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

3,6-Dibrom-9-phenyl-9H-carbazol [German] [ACD/IUPAC Name]
3,6-Dibromo-9-phenyl-9H-carbazole [ACD/IUPAC Name]
3,6-Dibromo-9-phényl-9H-carbazole [French] [ACD/IUPAC Name]
3,6-DIBROMO-9-PHENYLCARBAZOLE
57103-20-5 [RN]
9H-Carbazole, 3,6-dibromo-9-phenyl- [ACD/Index Name]
MFCD08276338 [MDL number]
[57103-20-5] [RN]
3,6-Dibromo-9-phenylarbazole
3,6-Dibromo-9-Phenylcarbazole (en)
More...

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

CCRIS 4693 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 505.3±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.5±3.0 kJ/mol
Flash Point: 259.4±28.2 °C
Index of Refraction: 1.700
Molar Refractivity: 94.4±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 7.74
ACD/LogD (pH 5.5): 6.74
ACD/BCF (pH 5.5): 78605.16
ACD/KOC (pH 5.5): 111107.65
ACD/LogD (pH 7.4): 6.74
ACD/BCF (pH 7.4): 78605.16
ACD/KOC (pH 7.4): 111107.65
Polar Surface Area: 5 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 50.6±7.0 dyne/cm
Molar Volume: 244.2±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) =  6.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-009  (Modified Grain method)
    Subcooled liquid VP: 1.42E-007 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):  0.0003833
       log Kow used: 6.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0059226 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.99E-011  atm-m3/mole
   Group Method:   1.17E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.850E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.77  (KowWin est)
  Log Kaw used:  -8.690  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.460
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4640
   Biowin2 (Non-Linear Model)     :   0.0142
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0628  (months      )
   Biowin4 (Primary Survey Model) :   2.9669  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0572
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0045
 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):  1.89E-005 Pa (1.42E-007 mm Hg)
  Log Koa (Koawin est  ): 15.460
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.158 
       Octanol/air (Koa) model:  708 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.851 
       Mackay model           :  0.927 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.6044 E-12 cm3/molecule-sec
      Half-Life =     1.009 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.104 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.889 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.166E+006
      Log Koc:  6.067 

 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 = 4.517 (BCF = 3.285e+004)
       log Kow used: 6.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.002E+005  hours   (4176 days)
    Half-Life from Model Lake : 1.093E+006  hours   (4.556E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.71  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.93  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       0.0705          24.2         1000       
   Water     1.51            1.44e+003    1000       
   Soil      39.1            2.88e+003    1000       
   Sediment  59.4            1.3e+004     0          
     Persistence Time: 5.34e+003 hr

Click to predict properties on the Chemicalize site


Advertisement