ChemSpider 2D Image | 2-[(5-Isopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide | C14H15F3N4O2S

2-[(5-Isopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide

  • Molecular FormulaC14H15F3N4O2S
  • Average mass360.355 Da
  • Monoisotopic mass360.086792 Da
  • ChemSpider ID1789791

More details:

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

2-[(5-Isopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluormethoxy)phenyl]acetamid [German] [ACD/IUPAC Name]
2-[(5-Isopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide [ACD/IUPAC Name]
2-[(5-Isopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluorométhoxy)phényl]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[5-(1-methylethyl)-1H-1,2,4-triazol-3-yl]thio]-N-[4-(trifluoromethoxy)phenyl]- [ACD/Index Name]

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

ZINC03280932 [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: 1.564
Molar Refractivity: 82.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 116.11
ACD/KOC (pH 5.5): 1046.14
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 115.32
ACD/KOC (pH 7.4): 1039.08
Polar Surface Area: 105 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 56.0±5.0 dyne/cm
Molar Volume: 254.0±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-010  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  10.93
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.494 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.989E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -12.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.010
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4523
   Biowin2 (Non-Linear Model)     :   0.0944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7027  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2675  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0874
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1500
 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):  1.77E-006 Pa (1.33E-008 mm Hg)
  Log Koa (Koawin est  ): 16.010
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69 
       Octanol/air (Koa) model:  2.51E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.0876 E-12 cm3/molecule-sec
      Half-Life =     0.560 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.724 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.297E+004
      Log Koc:  4.361 

 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 = 1.726 (BCF = 53.2)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.288E+011  hours   (1.37E+010 days)
    Half-Life from Model Lake : 3.587E+012  hours   (1.495E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       6.46e-007       13.4         1000       
   Water     6               4.32e+003    1000       
   Soil      93.7            8.64e+003    1000       
   Sediment  0.25            3.89e+004    0          
     Persistence Time: 6.9e+003 hr

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