ChemSpider 2D Image | 6-(Trifluoromethyl)-2-quinolinamine | C10H7F3N2

6-(Trifluoromethyl)-2-quinolinamine

  • Molecular FormulaC10H7F3N2
  • Average mass212.171 Da
  • Monoisotopic mass212.056137 Da
  • ChemSpider ID9393149

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

2-Quinolinamine, 6-(trifluoromethyl)- [ACD/Index Name]
6-(Trifluormethyl)-2-chinolinamin [German] [ACD/IUPAC Name]
6-(Trifluorométhyl)-2-quinoléinamine [French] [ACD/IUPAC Name]
6-(Trifluoromethyl)-2-quinolinamine [ACD/IUPAC Name]
6-(trifluoromethyl)quinolin-2-amine
791595-93-2 [RN]
6trifluoromethyl-quinolin-2-ylamine
6-trifluoromethyl-quinolin-2-ylamine
AGN-PC-004LIL
AKOS023554091
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 306.6±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.7±3.0 kJ/mol
    Flash Point: 139.2±26.5 °C
    Index of Refraction: 1.589
    Molar Refractivity: 51.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.31
    ACD/LogD (pH 5.5): 2.25
    ACD/BCF (pH 5.5): 25.66
    ACD/KOC (pH 5.5): 290.49
    ACD/LogD (pH 7.4): 2.56
    ACD/BCF (pH 7.4): 51.34
    ACD/KOC (pH 7.4): 581.25
    Polar Surface Area: 39 Å2
    Polarizability: 20.4±0.5 10-24cm3
    Surface Tension: 42.0±3.0 dyne/cm
    Molar Volume: 152.6±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000356  (Modified Grain method)
    Subcooled liquid VP: 0.00155 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):  144.8
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2579.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.864E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -7.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.894
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1076
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0824  (months      )
   Biowin4 (Primary Survey Model) :   3.1588  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0165
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0811
 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):  0.207 Pa (0.00155 mm Hg)
  Log Koa (Koawin est  ): 9.894
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.45E-005 
       Octanol/air (Koa) model:  0.00192 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000524 
       Mackay model           :  0.00116 
       Octanol/air (Koa) model:  0.133 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.2406 E-12 cm3/molecule-sec
      Half-Life =     0.556 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.671 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000842 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.124E+004
      Log Koc:  4.327 

 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 = 1.480 (BCF = 30.17)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.042E+005  hours   (1.684E+004 days)
    Half-Life from Model Lake : 4.409E+006  hours   (1.837E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       0.0107          13.3         1000       
   Water     11.8            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  0.201           1.3e+004     0          
     Persistence Time: 2.54e+003 hr

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