ChemSpider 2D Image | 2-{[3-Cyano-6-(2-furyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}-N-propylacetamide | C16H14F3N3O2S

2-{[3-Cyano-6-(2-furyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}-N-propylacetamide

  • Molecular FormulaC16H14F3N3O2S
  • Average mass369.362 Da
  • Monoisotopic mass369.075867 Da
  • ChemSpider ID17578468

More details:

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

2-{[3-Cyan-6-(2-furyl)-4-(trifluormethyl)-2-pyridinyl]sulfanyl}-N-propylacetamid [German] [ACD/IUPAC Name]
2-{[3-Cyano-6-(2-furyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}-N-propylacetamide [ACD/IUPAC Name]
2-{[3-Cyano-6-(2-furyl)-4-(trifluorométhyl)-2-pyridinyl]sulfanyl}-N-propylacétamide [French] [ACD/IUPAC Name]
2-{[3-Cyano-6-(2-furyl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}-N-propylacetamide
2-{[3-cyano-6-(furan-2-yl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}-N-propylacetamide
Acetamide, 2-[[3-cyano-6-(2-furanyl)-4-(trifluoromethyl)-2-pyridinyl]thio]-N-propyl- [ACD/Index Name]
2-((3-cyano-6-(furan-2-yl)-4-(trifluoromethyl)pyridin-2-yl)thio)-N-propylacetamide
2-(3-Cyano-6-furan-2-yl-4-trifluoromethyl-pyridin-2-ylsulfanyl)-N-propyl-acetamide
2-[3-cyano-6-(furan-2-yl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl-N-propylacetamide
941001-68-9 [RN]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 535.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.2±3.0 kJ/mol
    Flash Point: 277.9±30.1 °C
    Index of Refraction: 1.561
    Molar Refractivity: 86.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.93
    ACD/LogD (pH 5.5): 3.21
    ACD/BCF (pH 5.5): 161.81
    ACD/KOC (pH 5.5): 1326.85
    ACD/LogD (pH 7.4): 3.21
    ACD/BCF (pH 7.4): 161.81
    ACD/KOC (pH 7.4): 1326.85
    Polar Surface Area: 104 Å2
    Polarizability: 34.2±0.5 10-24cm3
    Surface Tension: 54.1±5.0 dyne/cm
    Molar Volume: 266.3±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-010  (Modified Grain method)
    Subcooled liquid VP: 1.75E-008 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):  7.654
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56.426 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.016E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -11.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.868
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4139
   Biowin2 (Non-Linear Model)     :   0.0990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5192  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1619  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0117
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5260
 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):  2.33E-006 Pa (1.75E-008 mm Hg)
  Log Koa (Koawin est  ): 14.868
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29 
       Octanol/air (Koa) model:  181 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.4397 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.023 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.876E+005
      Log Koc:  5.273 

 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 = 1.577 (BCF = 37.77)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  3.02E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.726E+010  hours   (1.552E+009 days)
    Half-Life from Model Lake : 4.065E+011  hours   (1.694E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       4.74e-006       4.05         1000       
   Water     7.12            4.32e+003    1000       
   Soil      92.7            8.64e+003    1000       
   Sediment  0.181           3.89e+004    0          
     Persistence Time: 6.37e+003 hr

    Click to predict properties on the Chemicalize site


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