ChemSpider 2D Image | 3,6-Dibromo-9-[2-fluoro-3-(1-piperazinyl)propyl]-9H-carbazole | C19H20Br2FN3

3,6-Dibromo-9-[2-fluoro-3-(1-piperazinyl)propyl]-9H-carbazole

  • Molecular FormulaC19H20Br2FN3
  • Average mass469.189 Da
  • Monoisotopic mass467.000793 Da
  • ChemSpider ID8044967

More details:

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

3,6-Dibrom-9-[2-fluor-3-(1-piperazinyl)propyl]-9H-carbazol [German] [ACD/IUPAC Name]
3,6-Dibromo-9-[2-fluoro-3-(1-piperazinyl)propyl]-9H-carbazole [ACD/IUPAC Name]
3,6-Dibromo-9-[2-fluoro-3-(1-pipérazinyl)propyl]-9H-carbazole [French] [ACD/IUPAC Name]
3,6-dibromo-9-[2-fluoro-3-(piperazin-1-yl)propyl]-9H-carbazole
9H-Carbazole, 3,6-dibromo-9-[2-fluoro-3-(1-piperazinyl)propyl]- [ACD/Index Name]
3,6-dibromo-9-(2-fluoro-3-(piperazin-1-yl)propyl)-9H-carbazole
3,6-Dibromo-9-(2-fluoro-3-piperazin-1-yl-propyl)-9H-carbazole
335166-00-2 [RN]
335166-36-4 [RN]
BaI2
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.7±0.1 g/cm3
Boiling Point: 581.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.9±3.0 kJ/mol
Flash Point: 305.4±30.1 °C
Index of Refraction: 1.685
Molar Refractivity: 105.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.87
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 4.88
ACD/KOC (pH 5.5): 15.73
ACD/LogD (pH 7.4): 3.52
ACD/BCF (pH 7.4): 115.79
ACD/KOC (pH 7.4): 373.08
Polar Surface Area: 20 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 50.8±7.0 dyne/cm
Molar Volume: 278.7±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) =  4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-010  (Modified Grain method)
    Subcooled liquid VP: 1.7E-008 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):  0.04904
       log Kow used: 4.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.913 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.73E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.951E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.99  (KowWin est)
  Log Kaw used:  -11.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.550
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2521
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6599  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6191  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2080
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2280
 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):  2.27E-006 Pa (1.7E-008 mm Hg)
  Log Koa (Koawin est  ): 16.550
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32 
       Octanol/air (Koa) model:  8.71E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.2493 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.114 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.778E+006
      Log Koc:  6.444 

 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 = 3.140 (BCF = 1381)
       log Kow used: 4.99 (estimated)

 Volatilization from Water:
    Henry LC:  6.73E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.884E+010  hours   (7.852E+008 days)
    Half-Life from Model Lake : 2.056E+011  hours   (8.566E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              77.38  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    76.71  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       7.31e-006       2.23         1000       
   Water     2.92            4.32e+003    1000       
   Soil      83.2            8.64e+003    1000       
   Sediment  13.9            3.89e+004    0          
     Persistence Time: 9.44e+003 hr

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