ChemSpider 2D Image | 2-[3-(Trifluoromethyl)phenyl]quinoline | C16H10F3N

2-[3-(Trifluoromethyl)phenyl]quinoline

  • Molecular FormulaC16H10F3N
  • Average mass273.253 Da
  • Monoisotopic mass273.076538 Da
  • ChemSpider ID1216563

More details:

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

2-[3-(Trifluormethyl)phenyl]chinolin [German] [ACD/IUPAC Name]
2-[3-(Trifluorométhyl)phényl]quinoléine [French] [ACD/IUPAC Name]
2-[3-(Trifluoromethyl)phenyl]quinoline [ACD/IUPAC Name]
Quinoline, 2-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
2-(3-(TRIFLUOROMETHYL)PHENYL)QUINOLINE
396-84-9 [RN]
MFCD03787184 [MDL number]

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

Bionet2_001229 [DBID]
ZINC01386545 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 369.4±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.2±3.0 kJ/mol
    Flash Point: 177.2±27.9 °C
    Index of Refraction: 1.580
    Molar Refractivity: 71.8±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.87
    ACD/LogD (pH 5.5): 4.99
    ACD/BCF (pH 5.5): 3618.47
    ACD/KOC (pH 5.5): 12044.01
    ACD/LogD (pH 7.4): 5.02
    ACD/BCF (pH 7.4): 3857.98
    ACD/KOC (pH 7.4): 12841.22
    Polar Surface Area: 13 Å2
    Polarizability: 28.4±0.5 10-24cm3
    Surface Tension: 38.2±3.0 dyne/cm
    Molar Volume: 215.6±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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.78E-006  (Modified Grain method)
    Subcooled liquid VP: 5.97E-005 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):  1.215
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0648 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.59E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.006E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -4.727  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.597
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0970
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0823  (months      )
   Biowin4 (Primary Survey Model) :   3.1791  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0335
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1182
 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):  0.00796 Pa (5.97E-005 mm Hg)
  Log Koa (Koawin est  ): 9.597
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000377 
       Octanol/air (Koa) model:  0.000971 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0134 
       Mackay model           :  0.0293 
       Octanol/air (Koa) model:  0.072 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.6646 E-12 cm3/molecule-sec
      Half-Life =     0.518 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.211 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0213 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.953E+005
      Log Koc:  5.695 

 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 = 3.050 (BCF = 1121)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  4.59E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2110  hours   (87.93 days)
    Half-Life from Model Lake : 2.316E+004  hours   (965 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.51  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.213           12.4         1000       
   Water     9.45            1.44e+003    1000       
   Soil      68.7            2.88e+003    1000       
   Sediment  21.7            1.3e+004     0          
     Persistence Time: 2.17e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement