ChemSpider 2D Image | 5-Fluoro-1,2,3,4-tetrahydroquinoline | C9H10FN

5-Fluoro-1,2,3,4-tetrahydroquinoline

  • Molecular FormulaC9H10FN
  • Average mass151.181 Da
  • Monoisotopic mass151.079727 Da
  • ChemSpider ID11452077

More details:

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

345264-61-1 [RN]
5-Fluor-1,2,3,4-tetrahydrochinolin [German] [ACD/IUPAC Name]
5-Fluoro-1,2,3,4-tétrahydroquinoléine [French] [ACD/IUPAC Name]
5-Fluoro-1,2,3,4-tetrahydroquinoline [ACD/IUPAC Name]
Quinoline, 5-fluoro-1,2,3,4-tetrahydro- [ACD/Index Name]
1207176-29-1 [RN]
5-Fluoro-1,2,3,4-tetrahydro-quinoline
5-Fluoro-1,2,3,4-tetrahydroquinoline HCl
5-Fluoro-1,2,3,4-tetrahydroquinoline hydrochloride
MFCD08544259
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 240.3±29.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.7±3.0 kJ/mol
    Flash Point: 99.1±24.3 °C
    Index of Refraction: 1.524
    Molar Refractivity: 41.8±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.78
    ACD/LogD (pH 5.5): 2.69
    ACD/BCF (pH 5.5): 64.40
    ACD/KOC (pH 5.5): 674.77
    ACD/LogD (pH 7.4): 2.72
    ACD/BCF (pH 7.4): 68.25
    ACD/KOC (pH 7.4): 715.13
    Polar Surface Area: 12 Å2
    Polarizability: 16.6±0.5 10-24cm3
    Surface Tension: 35.6±3.0 dyne/cm
    Molar Volume: 136.5±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  228.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0533  (Modified Grain method)
    Subcooled liquid VP: 0.08 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):  336.2
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1684.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.15E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.154E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -3.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.640
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3135
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2483  (months      )
   Biowin4 (Primary Survey Model) :   3.4662  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1305
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0898
 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):  10.7 Pa (0.08 mm Hg)
  Log Koa (Koawin est  ): 6.640
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.81E-007 
       Octanol/air (Koa) model:  1.07E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.02E-005 
       Mackay model           :  2.25E-005 
       Octanol/air (Koa) model:  8.57E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.3457 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.63E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  381.4
      Log Koc:  2.581 

 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 = 1.417 (BCF = 26.14)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      229.8  hours   (9.575 days)
    Half-Life from Model Lake :       2610  hours   (108.7 days)

 Removal In Wastewater Treatment:
    Total removal:               4.22  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.93  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.114           3.28         1000       
   Water     18.1            1.44e+003    1000       
   Soil      81.5            2.88e+003    1000       
   Sediment  0.258           1.3e+004     0          
     Persistence Time: 1.4e+003 hr

    Click to predict properties on the Chemicalize site


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