ChemSpider 2D Image | 7-Fluoro-2-methyl-1,2,3,4-tetrahydroquinoline | C10H12FN

7-Fluoro-2-methyl-1,2,3,4-tetrahydroquinoline

  • Molecular FormulaC10H12FN
  • Average mass165.207 Da
  • Monoisotopic mass165.095383 Da
  • ChemSpider ID16437355

More details:

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

560085-09-8 [RN]
7-Fluoro-2-methyl-1,2,3,4-tetrahydroquinoline [ACD/IUPAC Name]
1190876-65-3 [RN]
1388106-07-7 [RN]
MFCD20687237
QUINOLINE,7-FLUORO-1,2,3,4-TETRAHYDRO-2-METHYL-

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 241.0±29.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.8±3.0 kJ/mol
    Flash Point: 99.5±24.3 °C
    Index of Refraction: 1.506
    Molar Refractivity: 46.5±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.27
    ACD/LogD (pH 5.5): 3.06
    ACD/BCF (pH 5.5): 121.42
    ACD/KOC (pH 5.5): 1056.69
    ACD/LogD (pH 7.4): 3.09
    ACD/BCF (pH 7.4): 131.10
    ACD/KOC (pH 7.4): 1140.97
    Polar Surface Area: 12 Å2
    Polarizability: 18.4±0.5 10-24cm3
    Surface Tension: 32.2±3.0 dyne/cm
    Molar Volume: 156.5±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0235  (Modified Grain method)
    Subcooled liquid VP: 0.0414 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):  127.8
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  557.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.18E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.997E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -3.767  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.937
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3202
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2173  (months      )
   Biowin4 (Primary Survey Model) :   3.4459  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0819
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0099
 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):  5.52 Pa (0.0414 mm Hg)
  Log Koa (Koawin est  ): 6.937
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.43E-007 
       Octanol/air (Koa) model:  2.12E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.96E-005 
       Mackay model           :  4.35E-005 
       Octanol/air (Koa) model:  0.00017 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.0207 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.426 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.16E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  605.1
      Log Koc:  2.782 

 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 = 1.739 (BCF = 54.81)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  4.18E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      181.3  hours   (7.556 days)
    Half-Life from Model Lake :       2086  hours   (86.92 days)

 Removal In Wastewater Treatment:
    Total removal:               7.64  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.28  percent
    Total to Air:                0.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0904          2.85         1000       
   Water     15.3            1.44e+003    1000       
   Soil      84              2.88e+003    1000       
   Sediment  0.579           1.3e+004     0          
     Persistence Time: 1.52e+003 hr

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