ChemSpider 2D Image | 2-(4-Methyl-1-piperidinyl)-3-(trifluoromethyl)quinoxaline | C15H16F3N3

2-(4-Methyl-1-piperidinyl)-3-(trifluoromethyl)quinoxaline

  • Molecular FormulaC15H16F3N3
  • Average mass295.303 Da
  • Monoisotopic mass295.129639 Da
  • ChemSpider ID13153472

More details:

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

2-(4-Methyl-1-piperidinyl)-3-(trifluormethyl)chinoxalin [German] [ACD/IUPAC Name]
2-(4-Methyl-1-piperidinyl)-3-(trifluoromethyl)quinoxaline [ACD/IUPAC Name]
2-(4-Méthyl-1-pipéridinyl)-3-(trifluorométhyl)quinoxaline [French] [ACD/IUPAC Name]
Quinoxaline, 2-(4-methyl-1-piperidinyl)-3-(trifluoromethyl)- [ACD/Index Name]
2-(4-METHYLPIPERIDIN-1-YL)-3-(TRIFLUOROMETHYL)QUINOXALINE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 372.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.0±3.0 kJ/mol
Flash Point: 179.1±27.9 °C
Index of Refraction: 1.547
Molar Refractivity: 74.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.26
ACD/LogD (pH 5.5): 4.06
ACD/BCF (pH 5.5): 719.95
ACD/KOC (pH 5.5): 3853.86
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 725.51
ACD/KOC (pH 7.4): 3883.62
Polar Surface Area: 29 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 235.8±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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.74E-006  (Modified Grain method)
    Subcooled liquid VP: 7.62E-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):  0.8684
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.225 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.39E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.568E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  -5.657  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.547
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1187
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7788  (months      )
   Biowin4 (Primary Survey Model) :   2.8593  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0745
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1407
 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):  0.0102 Pa (7.62E-005 mm Hg)
  Log Koa (Koawin est  ): 10.547
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000295 
       Octanol/air (Koa) model:  0.00865 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0106 
       Mackay model           :  0.0231 
       Octanol/air (Koa) model:  0.409 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.1672 E-12 cm3/molecule-sec
      Half-Life =     0.343 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.118 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0168 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.01E+004
      Log Koc:  4.700 

 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 = 3.067 (BCF = 1166)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  5.39E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.867E+004  hours   (777.8 days)
    Half-Life from Model Lake : 2.038E+005  hours   (8492 days)

 Removal In Wastewater Treatment:
    Total removal:              73.92  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.26  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       0.0936          8.24         1000       
   Water     8.31            1.44e+003    1000       
   Soil      71.7            2.88e+003    1000       
   Sediment  19.9            1.3e+004     0          
     Persistence Time: 2.51e+003 hr

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