ChemSpider 2D Image | 3-(Allylsulfanyl)-4-methyl-5-[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]-4H-1,2,4-triazole | C19H18N6S

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

  • Molecular FormulaC19H18N6S
  • Average mass362.451 Da
  • Monoisotopic mass362.131378 Da
  • ChemSpider ID2048474

More details:

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

3-(Allylsulfanyl)-4-methyl-5-[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]-4H-1,2,4-triazol [German] [ACD/IUPAC Name]
3-(Allylsulfanyl)-4-methyl-5-[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]-4H-1,2,4-triazole [ACD/IUPAC Name]
3-(Allylsulfanyl)-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-[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]-5-(2-propen-1-ylthio)- [ACD/Index Name]
4-methyl-3-[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]-5-(prop-2-en-1-ylsulfanyl)-4H-1,2,4-triazole
4-methyl-3-[1-phenyl-5-(pyrrol-1-yl)pyrazol-4-yl]-5-(prop-2-en-1-ylsulfanyl)-1,2,4-triazole
956741-62-1 [RN]
allyl 4-methyl-5-[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]-4H-1,2,4-triazol-3-yl sulfide
ALLYL-4-METHYL-5-[1-PHENYL-5-(1H-PYRROL-1-YL)-1H-PYRAZOL-4-YL]-4H-1,2,4-TRIAZOL-3-YL SULFIDE
MFCD04124316 [MDL number]

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

MLS000541547 [DBID]
SMR000126405 [DBID]
ZINC04050344 [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: 584.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.4±3.0 kJ/mol
    Flash Point: 307.6±32.9 °C
    Index of Refraction: 1.690
    Molar Refractivity: 108.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.87
    ACD/LogD (pH 5.5): 3.58
    ACD/BCF (pH 5.5): 309.45
    ACD/KOC (pH 5.5): 2110.44
    ACD/LogD (pH 7.4): 3.58
    ACD/BCF (pH 7.4): 309.45
    ACD/KOC (pH 7.4): 2110.45
    Polar Surface Area: 79 Å2
    Polarizability: 43.0±0.5 10-24cm3
    Surface Tension: 52.9±7.0 dyne/cm
    Molar Volume: 283.6±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-011  (Modified Grain method)
    Subcooled liquid VP: 3.67E-009 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):  1.931
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.0722 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.903E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -16.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.244
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7031
   Biowin2 (Non-Linear Model)     :   0.4160
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4202  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3297  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2156
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1742
 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):  4.89E-007 Pa (3.67E-009 mm Hg)
  Log Koa (Koawin est  ): 20.244
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.13 
       Octanol/air (Koa) model:  4.31E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 191.8875 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.669 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.885E+006
      Log Koc:  6.460 

 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 = 2.393 (BCF = 247.3)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.635E+014  hours   (3.181E+013 days)
    Half-Life from Model Lake : 8.329E+015  hours   (3.47E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       3.85e-009       1.26         1000       
   Water     10.9            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  2.7             8.1e+003     0          
     Persistence Time: 1.89e+003 hr

    Click to predict properties on the Chemicalize site


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