ChemSpider 2D Image | 3-(2-Hydroxy-4-methylphenyl)-N-(5-isobutyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-5-carboxamide | C17H19N5O2S

3-(2-Hydroxy-4-methylphenyl)-N-(5-isobutyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-5-carboxamide

  • Molecular FormulaC17H19N5O2S
  • Average mass357.430 Da
  • Monoisotopic mass357.125946 Da
  • ChemSpider ID12019854

More details:

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

1H-pyrazole-5-carboxamide, 3-(2-hydroxy-4-methylphenyl)-N-[(2E)-5-(2-methylpropyl)-1,3,4-thiadiazol-2(3H)-ylidene]-
1H-Pyrazole-5-carboxamide, 3-(2-hydroxy-4-methylphenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]- [ACD/Index Name]
3-(2-Hydroxy-4-methylphenyl)-N-(5-isobutyl-1,3,4-thiadiazol-2-yl)-1H-pyrazol-5-carboxamid [German] [ACD/IUPAC Name]
3-(2-Hydroxy-4-methylphenyl)-N-(5-isobutyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-5-carboxamide [ACD/IUPAC Name]
3-(2-Hydroxy-4-méthylphényl)-N-(5-isobutyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-5-carboxamide [French] [ACD/IUPAC Name]
3-(2-Hydroxy-4-methylphenyl)-N-[(2E)-5-isobutyl-1,3,4-thiadiazol-2(3H)-ylidene]-1H-pyrazole-5-carboxamide
[3-(2-hydroxy-4-methylphenyl)pyrazol-5-yl]-N-[5-(2-methylpropyl)(1,3,4-thiadiazol-2-yl)]carboxamide
1189316-22-0 [RN]
3-(2-hydroxy-4-methylphenyl)-N-[(2E)-5-(2-methylpropyl)-1,3,4-thiadiazol-2(3H)-ylidene]-1H-pyrazole-5-carboxamide
3-(2-hydroxy-4-methylphenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-pyrazole-5-carboxamide
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    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: 1.671
    Molar Refractivity: 98.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.18
    ACD/LogD (pH 5.5): 2.37
    ACD/BCF (pH 5.5): 37.50
    ACD/KOC (pH 5.5): 465.69
    ACD/LogD (pH 7.4): 2.31
    ACD/BCF (pH 7.4): 32.44
    ACD/KOC (pH 7.4): 402.77
    Polar Surface Area: 132 Å2
    Polarizability: 38.8±0.5 10-24cm3
    Surface Tension: 67.8±3.0 dyne/cm
    Molar Volume: 262.0±3.0 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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.15E-016  (Modified Grain method)
    Subcooled liquid VP: 3.35E-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):  30.06
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  416.56 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.52E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.057E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -18.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.987
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0127
   Biowin2 (Non-Linear Model)     :   0.9363
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2618  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4401  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1916
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8513
 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):  4.47E-011 Pa (3.35E-013 mm Hg)
  Log Koa (Koawin est  ): 21.987
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.72E+004 
       Octanol/air (Koa) model:  2.38E+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 =  93.3622 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.375 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    :  1132
      Log Koc:  3.054 

 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 = 1.869 (BCF = 73.94)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  5.52E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.005E+017  hours   (8.355E+015 days)
    Half-Life from Model Lake : 2.188E+018  hours   (9.115E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       2.19e-007       2.75         1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.591           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

    Click to predict properties on the Chemicalize site


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