ChemSpider 2D Image | 3-(Benzylsulfanyl)-4-methyl-5-[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]-4H-1,2,4-triazole | C23H20N6S

3-(Benzylsulfanyl)-4-methyl-5-[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]-4H-1,2,4-triazole

  • Molecular FormulaC23H20N6S
  • Average mass412.510 Da
  • Monoisotopic mass412.147003 Da
  • ChemSpider ID2048475

More details:

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

3-(Benzylsulfanyl)-4-methyl-5-[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]-4H-1,2,4-triazol [German] [ACD/IUPAC Name]
3-(Benzylsulfanyl)-4-methyl-5-[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]-4H-1,2,4-triazole [ACD/IUPAC Name]
3-(Benzylsulfanyl)-4-méthyl-5-[1-phényl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]-4H-1,2,4-triazole [French] [ACD/IUPAC Name]
4H-1,2,4-Triazole, 4-methyl-3-[(phenylmethyl)thio]-5-[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]- [ACD/Index Name]
956741-68-7 [RN]
MFCD04124317 [MDL number]

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

ZINC04050346 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 654.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.4±3.0 kJ/mol
    Flash Point: 349.4±34.3 °C
    Index of Refraction: 1.705
    Molar Refractivity: 124.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.82
    ACD/LogD (pH 5.5): 4.28
    ACD/BCF (pH 5.5): 1053.88
    ACD/KOC (pH 5.5): 5073.58
    ACD/LogD (pH 7.4): 4.28
    ACD/BCF (pH 7.4): 1053.89
    ACD/KOC (pH 7.4): 5073.59
    Polar Surface Area: 79 Å2
    Polarizability: 49.3±0.5 10-24cm3
    Surface Tension: 55.0±7.0 dyne/cm
    Molar Volume: 320.2±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) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-013  (Modified Grain method)
    Subcooled liquid VP: 9.3E-011 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):  0.1744
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2909 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.98E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.372E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -17.435  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.315
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8073
   Biowin2 (Non-Linear Model)     :   0.6790
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3316  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2624  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4471
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2459
 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):  1.24E-008 Pa (9.3E-011 mm Hg)
  Log Koa (Koawin est  ): 22.315
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  242 
       Octanol/air (Koa) model:  5.07E+009 
   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 = 170.4325 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.753 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.411E+007
      Log Koc:  7.533 

 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 = 3.057 (BCF = 1140)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  8.98E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.324E+016  hours   (5.518E+014 days)
    Half-Life from Model Lake : 1.445E+017  hours   (6.019E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              73.54  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.89  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       9.51e-009       1.51         1000       
   Water     8.69            900          1000       
   Soil      76              1.8e+003     1000       
   Sediment  15.3            8.1e+003     0          
     Persistence Time: 2.16e+003 hr

    Click to predict properties on the Chemicalize site


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