ChemSpider 2D Image | 6-Cyclopropyl-2-oxo-4-(trifluoromethyl)-1,2-dihydro-3-pyridinecarbonitrile | C10H7F3N2O

6-Cyclopropyl-2-oxo-4-(trifluoromethyl)-1,2-dihydro-3-pyridinecarbonitrile

  • Molecular FormulaC10H7F3N2O
  • Average mass228.171 Da
  • Monoisotopic mass228.051041 Da
  • ChemSpider ID3508619

More details:

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

3-Pyridinecarbonitrile, 6-cyclopropyl-1,2-dihydro-2-oxo-4-(trifluoromethyl)- [ACD/Index Name]
6-Cyclopropyl-2-oxo-4-(trifluormethyl)-1,2-dihydro-3-pyridincarbonitril [German] [ACD/IUPAC Name]
6-Cyclopropyl-2-oxo-4-(trifluoromethyl)-1,2-dihydro-3-pyridinecarbonitrile [ACD/IUPAC Name]
6-Cyclopropyl-2-oxo-4-(trifluorométhyl)-1,2-dihydro-3-pyridinecarbonitrile [French] [ACD/IUPAC Name]
6-cyclopropyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile
861212-38-6 [RN]
6-Cyclopropyl-1,2-dihydro-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
6-CYCLOPROPYL-2-HYDROXY-4-(TRIFLUOROMETHYL)PYRIDINE-3-CARBONITRILE
6-cyclopropyl-2-keto-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
6-cyclopropyl-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000116980 [DBID]
SMR000093934 [DBID]
ZINC04003072 [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: 316.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.8±3.0 kJ/mol
    Flash Point: 145.2±27.9 °C
    Index of Refraction: 1.513
    Molar Refractivity: 47.5±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.86
    ACD/LogD (pH 5.5): 1.17
    ACD/BCF (pH 5.5): 4.52
    ACD/KOC (pH 5.5): 102.28
    ACD/LogD (pH 7.4): 0.95
    ACD/BCF (pH 7.4): 2.75
    ACD/KOC (pH 7.4): 62.17
    Polar Surface Area: 53 Å2
    Polarizability: 18.8±0.5 10-24cm3
    Surface Tension: 41.2±5.0 dyne/cm
    Molar Volume: 157.9±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):  371.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-006  (Modified Grain method)
    Subcooled liquid VP: 4.05E-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):  163.9
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13573 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.80E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.726E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -7.809  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.169
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6356
   Biowin2 (Non-Linear Model)     :   0.8076
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0454  (months      )
   Biowin4 (Primary Survey Model) :   3.3844  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3418
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0059
 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):  0.0054 Pa (4.05E-005 mm Hg)
  Log Koa (Koawin est  ): 10.169
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000556 
       Octanol/air (Koa) model:  0.00362 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0197 
       Mackay model           :  0.0426 
       Octanol/air (Koa) model:  0.225 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.3930 E-12 cm3/molecule-sec
      Half-Life =     1.447 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.361 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.263250 E-17 cm3/molecule-sec
      Half-Life =     4.353 Days (at 7E11 mol/cm3)
      Half-Life =    104.479 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0311 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  501
      Log Koc:  2.700 

 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 = 1.116 (BCF = 13.05)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  3.8E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.327E+006  hours   (9.697E+004 days)
    Half-Life from Model Lake : 2.539E+007  hours   (1.058E+006 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       0.00236         26.1         1000       
   Water     16.6            1.44e+003    1000       
   Soil      83.3            2.88e+003    1000       
   Sediment  0.11            1.3e+004     0          
     Persistence Time: 2.24e+003 hr

    Click to predict properties on the Chemicalize site


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