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Search term: MF = 'C_{8}H_{5}F_{3}N_{2}S'
ChemSpider 2D Image | 2-mercapto-4-methyl-6-(trifluoromethyl)nicotinonitrile | C8H5F3N2S

2-mercapto-4-methyl-6-(trifluoromethyl)nicotinonitrile

  • Molecular FormulaC8H5F3N2S
  • Average mass218.199 Da
  • Monoisotopic mass218.012558 Da
  • ChemSpider ID1174276

More details:

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

182127-90-8 [RN]
2-mercapto-4-methyl-6-(trifluoromethyl)nicotinonitrile
3-Pyridinecarbonitrile, 1,2-dihydro-4-methyl-2-thioxo-6-(trifluoromethyl)- [ACD/Index Name]
3-Pyridinecarbonitrile, 2-mercapto-4-methyl-6-(trifluoromethyl)-
4-Methyl-2-sulfanyl-6-(trifluoromethyl)nicotinonitrile
4-methyl-2-sulfanyl-6-(trifluoromethyl)pyridine-3-carbonitrile
4-Methyl-2-thioxo-6-(trifluormethyl)-1,2-dihydro-3-pyridincarbonitril [German] [ACD/IUPAC Name]
4-Methyl-2-thioxo-6-(trifluoromethyl)-1,2-dihydro-3-pyridinecarbonitrile [ACD/IUPAC Name]
4-Méthyl-2-thioxo-6-(trifluorométhyl)-1,2-dihydro-3-pyridinecarbonitrile [French] [ACD/IUPAC Name]
1,2-Dihydro-4-methyl-2-thioxo-6-(trifluoromethyl)pyridine-3-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZERO/008089 [DBID]
ZINC01295876 [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: 204.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.3±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 44.1±3.0 kJ/mol
    Flash Point: 77.4±30.1 °C
    Index of Refraction: 1.536
    Molar Refractivity: 47.2±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.75
    ACD/LogD (pH 5.5): 1.64
    ACD/BCF (pH 5.5): 8.50
    ACD/KOC (pH 5.5): 127.72
    ACD/LogD (pH 7.4): 0.28
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.65
    Polar Surface Area: 68 Å2
    Polarizability: 18.7±0.5 10-24cm3
    Surface Tension: 45.2±5.0 dyne/cm
    Molar Volume: 151.5±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) =  0.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000167 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):  5163
       log Kow used: 0.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4611.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.29E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.073E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.67  (KowWin est)
  Log Kaw used:  -4.665  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.335
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6404
   Biowin2 (Non-Linear Model)     :   0.8286
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0674  (months      )
   Biowin4 (Primary Survey Model) :   3.3988  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3200
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1151
 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):  0.0223 Pa (0.000167 mm Hg)
  Log Koa (Koawin est  ): 5.335
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000135 
       Octanol/air (Koa) model:  5.31E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00484 
       Mackay model           :  0.0107 
       Octanol/air (Koa) model:  4.25E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.9296 E-12 cm3/molecule-sec
      Half-Life =     0.511 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.133 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): 0.00775 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  114.2
      Log Koc:  2.058 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.67 (estimated)

 Volatilization from Water:
    Henry LC:  5.29E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1636  hours   (68.18 days)
    Half-Life from Model Lake : 1.798E+004  hours   (749 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.676           11           1000       
   Water     53.9            1.44e+003    1000       
   Soil      45.3            2.88e+003    1000       
   Sediment  0.11            1.3e+004     0          
     Persistence Time: 713 hr

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