ChemSpider 2D Image | (+)-6-Fluoro-1,2,3,4-tetrahydro-2-methylquinoline | C10H12FN

(+)-6-Fluoro-1,2,3,4-tetrahydro-2-methylquinoline

  • Molecular FormulaC10H12FN
  • Average mass165.207 Da
  • Monoisotopic mass165.095383 Da
  • ChemSpider ID745585

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(+)-6-Fluoro-1,2,3,4-tetrahydro-2-methylquinoline
(R)-6-fluoro-2-methyl-1,2,3,4-tetrahydroquinoline
199186-69-1 [RN]
(2R)-6-Fluoro-2-methyl-1,2,3,4-tetrahydroquinoline [ACD/IUPAC Name]
(R)-6-FLUORO-2-METHYL-1,2,3,4- TETRAHYDROQUIOLINE
MFCD11111310

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

ZINC00389572 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 254.6±29.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.2±3.0 kJ/mol
    Flash Point: 107.8±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: 3.23
    ACD/LogD (pH 5.5): 2.71
    ACD/BCF (pH 5.5): 60.93
    ACD/KOC (pH 5.5): 586.47
    ACD/LogD (pH 7.4): 2.88
    ACD/BCF (pH 7.4): 91.47
    ACD/KOC (pH 7.4): 880.44
    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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  240.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0249  (Modified Grain method)
    Subcooled liquid VP: 0.0435 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):  3687
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7046.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.42E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.468E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -2.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.294
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8227
   Biowin2 (Non-Linear Model)     :   0.8548
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8585  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6527  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3422
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5127
 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):  5.8 Pa (0.0435 mm Hg)
  Log Koa (Koawin est  ): 5.294
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.17E-007 
       Octanol/air (Koa) model:  4.83E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.87E-005 
       Mackay model           :  4.14E-005 
       Octanol/air (Koa) model:  3.86E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.4336 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.781 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.461500 E-17 cm3/molecule-sec
      Half-Life =     0.784 Days (at 7E11 mol/cm3)
      Half-Life =     18.819 Hrs
   Fraction sorbed to airborne particulates (phi): 3E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1650
      Log Koc:  3.218 

 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 = 1.331 (BCF = 21.43)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  5.42E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       15.2  hours
    Half-Life from Model Lake :      273.6  hours   (11.4 days)

 Removal In Wastewater Treatment:
    Total removal:               6.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.39  percent
    Total to Air:                2.76  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.195           1.44         1000       
   Water     25              360          1000       
   Soil      74.6            720          1000       
   Sediment  0.219           3.24e+003    0          
     Persistence Time: 415 hr

    Click to predict properties on the Chemicalize site


    Advertisement