ChemSpider 2D Image | ethanone, 1-[4-[3-mercapto-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-4-yl]phenyl]- | C19H15N5OS

ethanone, 1-[4-[3-mercapto-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-4-yl]phenyl]-

  • Molecular FormulaC19H15N5OS
  • Average mass361.420 Da
  • Monoisotopic mass361.099731 Da
  • ChemSpider ID4084863

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

1-{4-[3-(3-Phenyl-1H-pyrazol-5-yl)-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]phenyl}ethanon [German] [ACD/IUPAC Name]
1-{4-[3-(3-Phenyl-1H-pyrazol-5-yl)-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]phenyl}ethanone [ACD/IUPAC Name]
1-{4-[3-(3-Phényl-1H-pyrazol-5-yl)-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]phényl}éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[4-[1,5-dihydro-3-(3-phenyl-1H-pyrazol-5-yl)-5-thioxo-4H-1,2,4-triazol-4-yl]phenyl]- [ACD/Index Name]
ethanone, 1-[4-[3-mercapto-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-4-yl]phenyl]-
1-[4-[3-(3-phenyl-1H-pyrazol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone
1-{4-[3-(3-phenyl-1H-pyrazol-5-yl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]phenyl}ethanone
1-{4-[3-Mercapto-5-(5-phenyl-2H-pyrazol-3-yl)-[1,2,4]triazol-4-yl]-phenyl}-ethanone
1-acetyl-4-[5-(3-phenylpyrazol-5-yl)-3-sulfanyl(1,2,4-triazol-4-yl)]benzene
879771-70-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A4000/0170486 [DBID]
ZINC04626463 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 620.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.9±3.0 kJ/mol
Flash Point: 328.9±34.3 °C
Index of Refraction: 1.736
Molar Refractivity: 104.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.78
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 12.58
ACD/KOC (pH 5.5): 133.00
ACD/LogD (pH 7.4): 0.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.94
Polar Surface Area: 105 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 56.1±7.0 dyne/cm
Molar Volume: 259.1±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  653.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.01E-015  (Modified Grain method)
    Subcooled liquid VP: 2.97E-012 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):  0.9873
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.39944 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.931E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -12.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.669
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9206
   Biowin2 (Non-Linear Model)     :   0.8715
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3458  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5144  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0361
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9394
 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):  3.96E-010 Pa (2.97E-012 mm Hg)
  Log Koa (Koawin est  ): 16.669
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.58E+003 
       Octanol/air (Koa) model:  1.15E+004 
   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 = 263.1020 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.270 Min
   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    :  1335
      Log Koc:  3.125 

 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 = 1.822 (BCF = 66.32)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.049E+010  hours   (3.771E+009 days)
    Half-Life from Model Lake : 9.872E+011  hours   (4.113E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  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       0.022           0.976        1000       
   Water     13.4            900          1000       
   Soil      79.2            1.8e+003     1000       
   Sediment  7.45            8.1e+003     0          
     Persistence Time: 1.41e+003 hr




                    

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