ChemSpider 2D Image | 6-(2,2,2-Trifluoroethoxy)-3-pyridinecarbothioamide | C8H7F3N2OS

6-(2,2,2-Trifluoroethoxy)-3-pyridinecarbothioamide

  • Molecular FormulaC8H7F3N2OS
  • Average mass236.214 Da
  • Monoisotopic mass236.023117 Da
  • ChemSpider ID2057419

More details:

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

175277-59-5 [RN]
3-Pyridinecarbothioamide, 6-(2,2,2-trifluoroethoxy)- [ACD/Index Name]
6-(2,2,2-Trifluorethoxy)-3-pyridincarbothioamid [German] [ACD/IUPAC Name]
6-(2,2,2-Trifluoroethoxy)-3-pyridinecarbothioamide [ACD/IUPAC Name]
6-(2,2,2-Trifluoroéthoxy)-3-pyridinecarbothioamide [French] [ACD/IUPAC Name]
6-(2,2,2-Trifluoroethoxy)pyridine-3-carbothioamide
[175277-59-5] [RN]
2-(2,2,2-Trifluoroethoxy)pyridine-5-thiocarboxamide
3-Pyridinecarbothioamide,6-(2,2,2-trifluoroethoxy)-
6-(2,2,2-Trifluoroethoxy)pyridine-3-thio-
More...

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

Maybridge1_008766 [DBID]
MFCD00277205 [DBID]
ZINC00124561 [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: 287.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.7±3.0 kJ/mol
Flash Point: 127.8±30.1 °C
Index of Refraction: 1.542
Molar Refractivity: 52.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 11.38
ACD/KOC (pH 5.5): 198.36
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 11.38
ACD/KOC (pH 7.4): 198.39
Polar Surface Area: 80 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 48.1±3.0 dyne/cm
Molar Volume: 166.1±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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000564  (Modified Grain method)
    Subcooled liquid VP: 0.00268 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):  6470
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41065 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.709E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -6.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.858
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3022
   Biowin2 (Non-Linear Model)     :   0.0622
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8377  (months      )
   Biowin4 (Primary Survey Model) :   3.4963  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4240
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8270
 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):  0.357 Pa (0.00268 mm Hg)
  Log Koa (Koawin est  ): 8.858
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.4E-006 
       Octanol/air (Koa) model:  0.000177 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000303 
       Mackay model           :  0.000671 
       Octanol/air (Koa) model:  0.014 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.2998 E-12 cm3/molecule-sec
      Half-Life =     2.018 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.218 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000487 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  346.7
      Log Koc:  2.540 

 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 = 0.785 (BCF = 6.092)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.114E+005  hours   (1.297E+004 days)
    Half-Life from Model Lake : 3.397E+006  hours   (1.415E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  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       0.0213          48.4         1000       
   Water     24.8            1.44e+003    1000       
   Soil      75.1            2.88e+003    1000       
   Sediment  0.0905          1.3e+004     0          
     Persistence Time: 1.81e+003 hr

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