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Search term: MF = 'C_{12}H_{10}FNO'
ChemSpider 2D Image | 6-Fluoro-2,3,4,9-tetrahydro-carbazol-1-one | C12H10FNO

6-Fluoro-2,3,4,9-tetrahydro-carbazol-1-one

  • Molecular FormulaC12H10FNO
  • Average mass203.212 Da
  • Monoisotopic mass203.074646 Da
  • ChemSpider ID596137

More details:

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

1H-Carbazol-1-one, 6-fluoro-2,3,4,9-tetrahydro- [ACD/Index Name]
41734-98-9 [RN]
6-Fluor-2,3,4,9-tetrahydro-1H-carbazol-1-on [German] [ACD/IUPAC Name]
6-Fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-one [ACD/IUPAC Name]
6-Fluoro-2,3,4,9-tétrahydro-1H-carbazol-1-one [French] [ACD/IUPAC Name]
6-Fluoro-2,3,4,9-tetrahydro-carbazol-1-one
3,4-DIHYDRO-5-FLUORO-1(2H)-CARBAZOLONE
6-fluoro-2,3,4,9-tetrahydro-4aH-carbazol-1-one
6-fluoro-2,3,4,9-tetrahydrocarbazol-1-one
AC1LED77
More...

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

A1034/0048450 [DBID]
AE-473/30363002 [DBID]
BAS 01026714 [DBID]
CBDivE_004253 [DBID]
ZINC00050815 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 389.5±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.9±3.0 kJ/mol
    Flash Point: 189.3±26.5 °C
    Index of Refraction: 1.664
    Molar Refractivity: 55.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.67
    ACD/LogD (pH 5.5): 2.66
    ACD/BCF (pH 5.5): 61.48
    ACD/KOC (pH 5.5): 663.72
    ACD/LogD (pH 7.4): 2.66
    ACD/BCF (pH 7.4): 61.48
    ACD/KOC (pH 7.4): 663.72
    Polar Surface Area: 33 Å2
    Polarizability: 22.0±0.5 10-24cm3
    Surface Tension: 57.5±3.0 dyne/cm
    Molar Volume: 149.4±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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.75E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000485 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):  5.627e+004
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6886.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.732E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -4.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.938
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8115
   Biowin2 (Non-Linear Model)     :   0.6857
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7520  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5756  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3537
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0409
 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):  0.0647 Pa (0.000485 mm Hg)
  Log Koa (Koawin est  ): 5.938
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.64E-005 
       Octanol/air (Koa) model:  2.13E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00167 
       Mackay model           :  0.0037 
       Octanol/air (Koa) model:  1.7E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.9604 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.070 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.589000 E-17 cm3/molecule-sec
      Half-Life =     0.205 Days (at 7E11 mol/cm3)
      Half-Life =      4.921 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00269 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  355.1
      Log Koc:  2.550 

 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 = 0.095 (BCF = 1.246)
       log Kow used: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.02E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2765  hours   (115.2 days)
    Half-Life from Model Lake : 3.028E+004  hours   (1262 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.205           1.49         1000       
   Water     43.6            360          1000       
   Soil      56.1            720          1000       
   Sediment  0.088           3.24e+003    0          
     Persistence Time: 359 hr

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