ChemSpider 2D Image | {4-[(1-Ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-1-piperazinyl}{1-[(5-phenyl-2H-tetrazol-2-yl)methyl]-1H-pyrazol-3-yl}methanone | C23H28N10O

{4-[(1-Ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-1-piperazinyl}{1-[(5-phenyl-2H-tetrazol-2-yl)methyl]-1H-pyrazol-3-yl}methanone

  • Molecular FormulaC23H28N10O
  • Average mass460.535 Da
  • Monoisotopic mass460.244751 Da
  • ChemSpider ID12528589

More details:

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

{4-[(1-Ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-1-piperazinyl}{1-[(5-phenyl-2H-tetrazol-2-yl)methyl]-1H-pyrazol-3-yl}methanon [German] [ACD/IUPAC Name]
{4-[(1-Ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-1-piperazinyl}{1-[(5-phenyl-2H-tetrazol-2-yl)methyl]-1H-pyrazol-3-yl}methanone [ACD/IUPAC Name]
{4-[(1-Éthyl-5-méthyl-1H-pyrazol-4-yl)méthyl]-1-pipérazinyl}{1-[(5-phényl-2H-tétrazol-2-yl)méthyl]-1H-pyrazol-3-yl}méthanone [French] [ACD/IUPAC Name]
Methanone, [4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-1-piperazinyl][1-[(5-phenyl-2H-tetrazol-2-yl)methyl]-1H-pyrazol-3-yl]- [ACD/Index Name]
[4-(1-Ethyl-5-methyl-1H-pyrazol-4-ylmethyl)-piperazin-1-yl]-[1-(5-phenyl-tetrazol-2-ylmethyl)-1H-pyrazol-3-yl]-methanone
4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazinyl 1-[(5-phenyl(1,2,3,4-tetraazol-2-yl))methyl]pyrazol-3-yl ketone

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

Density: 1.4±0.1 g/cm3
Boiling Point: 690.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.2±3.0 kJ/mol
Flash Point: 371.6±34.3 °C
Index of Refraction: 1.719
Molar Refractivity: 131.3±0.5 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -0.10
ACD/LogD (pH 5.5): 0.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 24.66
ACD/LogD (pH 7.4): 0.87
ACD/BCF (pH 7.4): 2.70
ACD/KOC (pH 7.4): 70.45
Polar Surface Area: 103 Å2
Polarizability: 52.1±0.5 10-24cm3
Surface Tension: 60.5±7.0 dyne/cm
Molar Volume: 332.9±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) =  0.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.25E-015  (Modified Grain method)
    Subcooled liquid VP: 4.82E-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):  508.3
       log Kow used: 0.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19718 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.643E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.47  (KowWin est)
  Log Kaw used:  -19.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.833
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7159
   Biowin2 (Non-Linear Model)     :   0.3348
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8196  (months      )
   Biowin4 (Primary Survey Model) :   3.0371  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3865
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2387
 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):  6.43E-010 Pa (4.82E-012 mm Hg)
  Log Koa (Koawin est  ): 19.833
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.67E+003 
       Octanol/air (Koa) model:  1.67E+007 
   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 = 268.6827 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.662 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    :  5.009E+005
      Log Koc:  5.700 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.185E+018  hours   (4.939E+016 days)
    Half-Life from Model Lake : 1.293E+019  hours   (5.388E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       4.44e-009       0.955        1000       
   Water     47.4            1.44e+003    1000       
   Soil      52.5            2.88e+003    1000       
   Sediment  0.0949          1.3e+004     0          
     Persistence Time: 1.21e+003 hr

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