ChemSpider 2D Image | 6-Fluoro-2-methyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,2,3,4-tetrahydroquinoline | C19H18FN3O

6-Fluoro-2-methyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,2,3,4-tetrahydroquinoline

  • Molecular FormulaC19H18FN3O
  • Average mass323.364 Da
  • Monoisotopic mass323.143402 Da
  • ChemSpider ID4984741

More details:

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

6-Fluor-2-methyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,2,3,4-tetrahydrochinolin [German] [ACD/IUPAC Name]
6-Fluoro-2-méthyl-1-[(5-phényl-1,3,4-oxadiazol-2-yl)méthyl]-1,2,3,4-tétrahydroquinoléine [French] [ACD/IUPAC Name]
6-Fluoro-2-methyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,2,3,4-tetrahydroquinoline [ACD/IUPAC Name]
Quinoline, 6-fluoro-1,2,3,4-tetrahydro-2-methyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]- [ACD/Index Name]
2-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole
6-Fluoro-2-methyl-1-(5-phenyl-[1,3,4]oxadiazol-2-ylmethyl)-1,2,3,4-tetrahydro-quinoline
878680-47-8 [RN]

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

BAS 10233892 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 501.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.0±3.0 kJ/mol
    Flash Point: 257.0±32.9 °C
    Index of Refraction: 1.588
    Molar Refractivity: 88.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.33
    ACD/LogD (pH 5.5): 3.91
    ACD/BCF (pH 5.5): 546.36
    ACD/KOC (pH 5.5): 3158.77
    ACD/LogD (pH 7.4): 3.91
    ACD/BCF (pH 7.4): 553.28
    ACD/KOC (pH 7.4): 3198.78
    Polar Surface Area: 42 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 48.2±3.0 dyne/cm
    Molar Volume: 264.4±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) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.63E-009  (Modified Grain method)
    Subcooled liquid VP: 3.24E-007 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):  301.3
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.631 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.92E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.951E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -7.795  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.695
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5164
   Biowin2 (Non-Linear Model)     :   0.1185
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2518  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.0981  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2611
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0058
 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):  4.32E-005 Pa (3.24E-007 mm Hg)
  Log Koa (Koawin est  ): 10.695
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0694 
       Octanol/air (Koa) model:  0.0122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.715 
       Mackay model           :  0.847 
       Octanol/air (Koa) model:  0.493 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 183.5071 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.699 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): 0.781 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.957E+005
      Log Koc:  5.292 

 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 = 1.537 (BCF = 34.4)
       log Kow used: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  3.92E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.686E+006  hours   (1.119E+005 days)
    Half-Life from Model Lake :  2.93E+007  hours   (1.221E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.92  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.81  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.011           1.3          1000       
   Water     14.5            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  0.265           8.1e+003     0          
     Persistence Time: 1.55e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement