N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-{[4-ethyl-5-(4-isopropylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

Molecular FormulaC₂₆H₃₀N₆O₂S
Average mass490.620 Da
Monoisotopic mass490.215088 Da
ChemSpider ID12704538

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Names and Synonyms

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

Acetamide, N-(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-2-[[4-ethyl-5-[4-(1-methylethyl)phenyl]-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]

N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-{[4-ethyl-5-(4-isopropylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamid [German] [ACD/IUPAC Name]

N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-{[4-ethyl-5-(4-isopropylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide [ACD/IUPAC Name]

N-(1,5-Diméthyl-3-oxo-2-phényl-2,3-dihydro-1H-pyrazol-4-yl)-2-{[4-éthyl-5-(4-isopropylphényl)-4H-1,2,4-triazol-3-yl]sulfanyl}acétamide [French] [ACD/IUPAC Name]

MFCD06186742

N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-({4-ethyl-5-[4-(propan-2-yl)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide

N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-[4-ethyl-5-(4-isopropyl-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide

N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-{[4-ethyl-5-(4-isopropylphenyl)-4H-1,2,4-triazol-3-yl]thio}acetamide

Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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:	1.652
Molar Refractivity:	141.8±0.5 cm³
#H bond acceptors:	8
#H bond donors:	1
#Freely Rotating Bonds:	8
#Rule of 5 Violations:	0

ACD/LogP:	4.60
ACD/LogD (pH 5.5):	3.24
ACD/BCF (pH 5.5):	172.35
ACD/KOC (pH 5.5):	1388.09
ACD/LogD (pH 7.4):	3.24
ACD/BCF (pH 7.4):	172.31
ACD/KOC (pH 7.4):	1387.76
Polar Surface Area:	109 Å²
Polarizability:	56.2±0.5 10^-24cm³
Surface Tension:	48.6±7.0 dyne/cm
Molar Volume:	387.8±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  724.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  317.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-017  (Modified Grain method)
    Subcooled liquid VP: 3.72E-014 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):  0.5962
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1028 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.75E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.057E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -14.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.494
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9069
   Biowin2 (Non-Linear Model)     :   0.7520
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0079  (months      )
   Biowin4 (Primary Survey Model) :   3.2817  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4558
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7997
 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):  4.96E-012 Pa (3.72E-014 mm Hg)
  Log Koa (Koawin est  ): 18.494
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.05E+005 
       Octanol/air (Koa) model:  7.66E+005 
   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 =  46.1933 E-12 cm3/molecule-sec
      Half-Life =     0.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.779 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  3.044E+006
      Log Koc:  6.483 

 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 = 2.131 (BCF = 135.1)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  3.75E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.458E+013  hours   (1.441E+012 days)
    Half-Life from Model Lake : 3.773E+014  hours   (1.572E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       0.00964         3.9          1000       
   Water     9.37            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  1.27            1.3e+004     0          
     Persistence Time: 2.68e+003 hr

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N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-{[4-ethyl-5-(4-isopropylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

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