ChemSpider 2D Image | {1-[(1-Ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}(3-isopropoxyphenyl)methanone | C23H33N3O2

{1-[(1-Ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}(3-isopropoxyphenyl)methanone

  • Molecular FormulaC23H33N3O2
  • Average mass383.527 Da
  • Monoisotopic mass383.257263 Da
  • ChemSpider ID17320733

More details:






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

{1-[(1-Ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}(3-isopropoxyphenyl)methanon [German] [ACD/IUPAC Name]
{1-[(1-Ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}(3-isopropoxyphenyl)methanone [ACD/IUPAC Name]
{1-[(1-Éthyl-3,5-diméthyl-1H-pyrazol-4-yl)méthyl]-3-pipéridinyl}(3-isopropoxyphényl)méthanone [French] [ACD/IUPAC Name]
Methanone, [1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl][3-(1-methylethoxy)phenyl]- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 507.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.8±3.0 kJ/mol
Flash Point: 260.8±30.1 °C
Index of Refraction: 1.574
Molar Refractivity: 113.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 10.37
ACD/KOC (pH 5.5): 50.95
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 432.02
ACD/KOC (pH 7.4): 2122.44
Polar Surface Area: 47 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 38.4±7.0 dyne/cm
Molar Volume: 342.9±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) =  4.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-009  (Modified Grain method)
    Subcooled liquid VP: 1.12E-007 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):  3.766
       log Kow used: 4.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.8041 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.98E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.077E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.71  (KowWin est)
  Log Kaw used:  -10.389  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.099
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6078
   Biowin2 (Non-Linear Model)     :   0.1530
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8665  (months      )
   Biowin4 (Primary Survey Model) :   2.9242  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0493
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4044
 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):  1.49E-005 Pa (1.12E-007 mm Hg)
  Log Koa (Koawin est  ): 15.099
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.201 
       Octanol/air (Koa) model:  308 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.879 
       Mackay model           :  0.941 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 185.9470 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.690 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.91 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.248E+004
      Log Koc:  4.512 

 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 = 2.084 (BCF = 121.4)
       log Kow used: 4.71 (estimated)

 Volatilization from Water:
    Henry LC:  9.98E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.149E+009  hours   (4.787E+007 days)
    Half-Life from Model Lake : 1.253E+010  hours   (5.222E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              66.44  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.84  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       4.85e-005       1.38         1000       
   Water     7.15            1.44e+003    1000       
   Soil      81.4            2.88e+003    1000       
   Sediment  11.4            1.3e+004     0          
     Persistence Time: 3.22e+003 hr




                    

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