ChemSpider 2D Image | 3-(1-Pyrrolidinyl)-5-(trifluoromethyl)-2-pyridinecarbonitrile | C11H10F3N3

3-(1-Pyrrolidinyl)-5-(trifluoromethyl)-2-pyridinecarbonitrile

  • Molecular FormulaC11H10F3N3
  • Average mass241.212 Da
  • Monoisotopic mass241.082687 Da
  • ChemSpider ID1217626

More details:

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

2-Pyridinecarbonitrile, 3-(1-pyrrolidinyl)-5-(trifluoromethyl)- [ACD/Index Name]
3-(1-Pyrrolidinyl)-5-(trifluormethyl)-2-pyridincarbonitril [German] [ACD/IUPAC Name]
3-(1-Pyrrolidinyl)-5-(trifluoromethyl)-2-pyridinecarbonitrile [ACD/IUPAC Name]
3-(1-Pyrrolidinyl)-5-(trifluorométhyl)-2-pyridinecarbonitrile [French] [ACD/IUPAC Name]
3-(pyrrolidin-1-yl)-5-(trifluoromethyl)pyridine-2-carbonitrile
338420-10-3 [RN]
2-Cyano-3-(pyrrolidin-1-yl)-5-(trifluoromethyl)pyridine
3-(Pyrrolidin-1-yl)-5-(trifluoromethyl)picolinonitrile
3-pyrrolidin-1-yl-5-(trifluoromethyl)pyridine-2-carbonitrile
MFCD00664097 [MDL number]

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

ZINC01388047 [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: 370.2±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.7±3.0 kJ/mol
    Flash Point: 177.7±27.9 °C
    Index of Refraction: 1.524
    Molar Refractivity: 54.5±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.40
    ACD/LogD (pH 5.5): 2.74
    ACD/BCF (pH 5.5): 71.57
    ACD/KOC (pH 5.5): 739.95
    ACD/LogD (pH 7.4): 2.74
    ACD/BCF (pH 7.4): 71.57
    ACD/KOC (pH 7.4): 739.97
    Polar Surface Area: 40 Å2
    Polarizability: 21.6±0.5 10-24cm3
    Surface Tension: 46.8±5.0 dyne/cm
    Molar Volume: 178.1±5.0 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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000252  (Modified Grain method)
    Subcooled liquid VP: 0.00147 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):  138.1
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2322.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.32E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.792E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -6.524  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.884
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0595
   Biowin2 (Non-Linear Model)     :   0.0050
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6018  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8534  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0953
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2686
 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):  0.196 Pa (0.00147 mm Hg)
  Log Koa (Koawin est  ): 8.884
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53E-005 
       Octanol/air (Koa) model:  0.000188 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000553 
       Mackay model           :  0.00122 
       Octanol/air (Koa) model:  0.0148 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.2273 E-12 cm3/molecule-sec
      Half-Life =     0.659 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.910 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000888 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1381
      Log Koc:  3.140 

 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 = 1.119 (BCF = 13.14)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  7.32E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.242E+005  hours   (5176 days)
    Half-Life from Model Lake : 1.355E+006  hours   (5.647E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       0.0223          15.8         1000       
   Water     15.1            4.32e+003    1000       
   Soil      84.7            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 3.91e+003 hr

    Click to predict properties on the Chemicalize site


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