ChemSpider 2D Image | 6-Fluoro-2,3,4,9-tetrahydro-1H-carbazole | C12H12FN

6-Fluoro-2,3,4,9-tetrahydro-1H-carbazole

  • Molecular FormulaC12H12FN
  • Average mass189.229 Da
  • Monoisotopic mass189.095383 Da
  • ChemSpider ID4243902

More details:






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

1H-Carbazole, 6-fluoro-2,3,4,9-tetrahydro- [ACD/Index Name]
2367-17-1 [RN]
6-Fluor-2,3,4,9-tetrahydro-1H-carbazol [German] [ACD/IUPAC Name]
6-Fluoro-2,3,4,9-tetrahydro-1H-carbazole [ACD/IUPAC Name]
6-Fluoro-2,3,4,9-tétrahydro-1H-carbazole [French] [ACD/IUPAC Name]
T B656 HM&&TJ DF [WLN]
[2367-17-1] [RN]
MS-6022

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

MFCD00169901 [DBID] [MDL number]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 329.0±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 54.9±3.0 kJ/mol
    Flash Point: 152.8±26.5 °C
    Index of Refraction: 1.643
    Molar Refractivity: 55.3±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.97
    ACD/LogD (pH 5.5): 3.51
    ACD/BCF (pH 5.5): 271.36
    ACD/KOC (pH 5.5): 1921.02
    ACD/LogD (pH 7.4): 3.51
    ACD/BCF (pH 7.4): 271.36
    ACD/KOC (pH 7.4): 1921.02
    Polar Surface Area: 16 Å2
    Polarizability: 21.9±0.5 10-24cm3
    Surface Tension: 48.8±3.0 dyne/cm
    Molar Volume: 152.9±3.0 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) =  4.22
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  317.18  (Adapted Stein & Brown method)
        Melting Pt (deg C):  95.18  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000163  (Modified Grain method)
        Subcooled liquid VP: 0.00078 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):  12.35
           log Kow used: 4.22 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  14.617 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.78E-007  atm-m3/mole
       Group Method:   2.28E-006  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  3.286E-006 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.22  (KowWin est)
      Log Kaw used:  -4.398  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.618
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.0432
       Biowin2 (Non-Linear Model)     :   0.0001
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2243  (months      )
       Biowin4 (Primary Survey Model) :   3.4511  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1193
       Biowin6 (MITI Non-Linear Model):   0.0018
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0662
     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):  0.104 Pa (0.00078 mm Hg)
      Log Koa (Koawin est  ): 8.618
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.88E-005 
           Octanol/air (Koa) model:  0.000102 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00104 
           Mackay model           :  0.0023 
           Octanol/air (Koa) model:  0.00808 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 205.1237 E-12 cm3/molecule-sec
          Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.626 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00167 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.829E+004
          Log Koc:  4.262 
    
     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 = 2.549 (BCF = 354.1)
           log Kow used: 4.22 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.28E-006 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:      354.6  hours   (14.78 days)
        Half-Life from Model Lake :       3984  hours   (166 days)
    
     Removal In Wastewater Treatment:
        Total removal:              41.05  percent
        Total biodegradation:        0.41  percent
        Total sludge adsorption:    40.57  percent
        Total to Air:                0.07  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.0351          1.25         1000       
       Water     12.8            1.44e+003    1000       
       Soil      80.7            2.88e+003    1000       
       Sediment  6.52            1.3e+004     0          
         Persistence Time: 1.71e+003 hr
    
    
    
    
                        

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