ChemSpider 2D Image | 2-[(5-Cyclopropyl-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(2-methyl-2-propanyl)-1-phenyl-1H-pyrazol-5-yl]acetamide | C26H28N6OS

2-[(5-Cyclopropyl-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(2-methyl-2-propanyl)-1-phenyl-1H-pyrazol-5-yl]acetamide

  • Molecular FormulaC26H28N6OS
  • Average mass472.605 Da
  • Monoisotopic mass472.204529 Da
  • ChemSpider ID1870603

More details:

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

2-[(5-Cyclopropyl-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(2-methyl-2-propanyl)-1-phenyl-1H-pyrazol-5-yl]acetamid [German] [ACD/IUPAC Name]
2-[(5-Cyclopropyl-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(2-methyl-2-propanyl)-1-phenyl-1H-pyrazol-5-yl]acetamide [ACD/IUPAC Name]
2-[(5-Cyclopropyl-4-phényl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(2-méthyl-2-propanyl)-1-phényl-1H-pyrazol-5-yl]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(5-cyclopropyl-4-phenyl-4H-1,2,4-triazol-3-yl)thio]-N-[3-(1,1-dimethylethyl)-1-phenyl-1H-pyrazol-5-yl]- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.688
Molar Refractivity: 138.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.11
ACD/LogD (pH 5.5): 4.88
ACD/BCF (pH 5.5): 3034.95
ACD/KOC (pH 5.5): 10816.86
ACD/LogD (pH 7.4): 4.88
ACD/BCF (pH 7.4): 3035.37
ACD/KOC (pH 7.4): 10818.34
Polar Surface Area: 103 Å2
Polarizability: 54.9±0.5 10-24cm3
Surface Tension: 52.9±7.0 dyne/cm
Molar Volume: 363.1±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) =  5.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  675.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.77E-016  (Modified Grain method)
    Subcooled liquid VP: 7.74E-013 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):  0.02175
       log Kow used: 5.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.09161 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.48E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.222E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.49  (KowWin est)
  Log Kaw used:  -20.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.005
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8596
   Biowin2 (Non-Linear Model)     :   0.8086
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8576  (months      )
   Biowin4 (Primary Survey Model) :   3.1591  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3289
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2135
 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):  1.03E-010 Pa (7.74E-013 mm Hg)
  Log Koa (Koawin est  ): 26.005
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.91E+004 
       Octanol/air (Koa) model:  2.48E+013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.0810 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.623 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.155E+006
      Log Koc:  6.789 

 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 = 3.531 (BCF = 3395)
       log Kow used: 5.49 (estimated)

 Volatilization from Water:
    Henry LC:  7.48E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.702E+019  hours   (7.09E+017 days)
    Half-Life from Model Lake : 1.856E+020  hours   (7.735E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              88.15  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.41  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       5.99e-010       1.25         1000       
   Water     4.09            1.44e+003    1000       
   Soil      61.5            2.88e+003    1000       
   Sediment  34.4            1.3e+004     0          
     Persistence Time: 4.28e+003 hr

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