ChemSpider 2D Image | 2-(1-Piperidinyl)-5-(trifluoromethyl)pyridine | C11H13F3N2

2-(1-Piperidinyl)-5-(trifluoromethyl)pyridine

  • Molecular FormulaC11H13F3N2
  • Average mass230.230 Da
  • Monoisotopic mass230.103088 Da
  • ChemSpider ID13000187

More details:






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

2-(1-Piperidinyl)-5-(trifluormethyl)pyridin [German] [ACD/IUPAC Name]
2-(1-Piperidinyl)-5-(trifluoromethyl)pyridine [ACD/IUPAC Name]
2-(1-Pipéridinyl)-5-(trifluorométhyl)pyridine [French] [ACD/IUPAC Name]
Pyridine, 2-(1-piperidinyl)-5-(trifluoromethyl)- [ACD/Index Name]
2-Piperidin-1-yl-5-(trifluoromethyl)pyridine
2-Piperidin-1-yl-5-(trifluoromethyl)pyridine 97%
2-piperidyl-5-(trifluoromethyl)pyridine
MFCD00547912 [MDL number]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 303.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.4±3.0 kJ/mol
Flash Point: 137.2±27.9 °C
Index of Refraction: 1.486
Molar Refractivity: 54.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 33.90
ACD/KOC (pH 5.5): 256.34
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 201.40
ACD/KOC (pH 7.4): 1522.90
Polar Surface Area: 16 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 35.0±3.0 dyne/cm
Molar Volume: 188.4±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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  259.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00731  (Modified Grain method)
    Subcooled liquid VP: 0.0165 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):  12.89
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3503.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.718E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -4.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.334
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2423
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7085  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9344  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0843
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4841
 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):  2.2 Pa (0.0165 mm Hg)
  Log Koa (Koawin est  ): 8.334
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E-006 
       Octanol/air (Koa) model:  5.3E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.93E-005 
       Mackay model           :  0.000109 
       Octanol/air (Koa) model:  0.00422 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.1970 E-12 cm3/molecule-sec
      Half-Life =     0.343 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.114 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.92E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4207
      Log Koc:  3.624 

 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 = 2.340 (BCF = 218.8)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      881.1  hours   (36.71 days)
    Half-Life from Model Lake :       9739  hours   (405.8 days)

 Removal In Wastewater Treatment:
    Total removal:              27.87  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.52  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0775          8.23         1000       
   Water     6.54            4.32e+003    1000       
   Soil      90.9            8.64e+003    1000       
   Sediment  2.46            3.89e+004    0          
     Persistence Time: 4.49e+003 hr




                    

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