ChemSpider 2D Image | 2-[(5-Cyclopropyl-4-isopropyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide | C16H19FN4OS

2-[(5-Cyclopropyl-4-isopropyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide

  • Molecular FormulaC16H19FN4OS
  • Average mass334.412 Da
  • Monoisotopic mass334.126373 Da
  • ChemSpider ID4969688

More details:

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

2-[(5-Cyclopropyl-4-isopropyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide [ACD/IUPAC Name]
2-[(5-Cyclopropyl-4-isopropyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophényl)acétamide [French] [ACD/IUPAC Name]
2-[(5-Cyclopropyl-4-isopropyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorphenyl)acetamid [German] [ACD/IUPAC Name]
Acetamide, 2-[[5-cyclopropyl-4-(1-methylethyl)-4H-1,2,4-triazol-3-yl]thio]-N-(4-fluorophenyl)- [ACD/Index Name]
2-(5-Cyclopropyl-4-isopropyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(4-fluoro-phenyl)-acetamide
2-[(5-cyclopropyl-4-isopropyl-4H-1,2,4-triazol-3-yl)thio]-N-(4-fluorophenyl)acetamide
2-[(5-cyclopropyl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
2-{[5-cyclopropyl-4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-fluorophenyl)acetamide
MFCD06034631

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

ZINC06726812 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.664
    Molar Refractivity: 89.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.92
    ACD/LogD (pH 5.5): 2.72
    ACD/BCF (pH 5.5): 69.36
    ACD/KOC (pH 5.5): 723.51
    ACD/LogD (pH 7.4): 2.72
    ACD/BCF (pH 7.4): 69.39
    ACD/KOC (pH 7.4): 723.74
    Polar Surface Area: 85 Å2
    Polarizability: 35.6±0.5 10-24cm3
    Surface Tension: 48.9±7.0 dyne/cm
    Molar Volume: 242.5±7.0 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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.05E-010  (Modified Grain method)
    Subcooled liquid VP: 5.89E-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):  5.894
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.425 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.263E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -11.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.892
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0432
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9242  (months      )
   Biowin4 (Primary Survey Model) :   3.5156  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0766
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7339
 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):  7.85E-006 Pa (5.89E-008 mm Hg)
  Log Koa (Koawin est  ): 14.892
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.382 
       Octanol/air (Koa) model:  191 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.932 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.1447 E-12 cm3/molecule-sec
      Half-Life =     0.881 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.569 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.059E+004
      Log Koc:  4.906 

 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 = 2.109 (BCF = 128.5)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.648E+009  hours   (3.187E+008 days)
    Half-Life from Model Lake : 8.343E+010  hours   (3.476E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       1.44e-005       21.1         1000       
   Water     8.95            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.13            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

    Click to predict properties on the Chemicalize site


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