ChemSpider 2D Image | 1-[3,5-Bis(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-(1-piperidinyl)ethanone | C24H29N3O3

1-[3,5-Bis(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-(1-piperidinyl)ethanone

  • Molecular FormulaC24H29N3O3
  • Average mass407.505 Da
  • Monoisotopic mass407.220886 Da
  • ChemSpider ID2958633

More details:

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

1-[3,5-Bis(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-(1-piperidinyl)ethanon [German] [ACD/IUPAC Name]
1-[3,5-Bis(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-(1-piperidinyl)ethanone [ACD/IUPAC Name]
1-[3,5-Bis(4-méthoxyphényl)-4,5-dihydro-1H-pyrazol-1-yl]-2-(1-pipéridinyl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[4,5-dihydro-3,5-bis(4-methoxyphenyl)-1H-pyrazol-1-yl]-2-(1-piperidinyl)- [ACD/Index Name]
1-(3,5-bis(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl)-2-(piperidin-1-yl)ethanone
1-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
1-[3,5-bis(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-(piperidin-1-yl)ethan-1-one
1-[3,5-Bis(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-(piperidin-1-yl)ethanone
488824-42-6 [RN]
AC1MV6OR
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 553.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.4±3.0 kJ/mol
    Flash Point: 288.2±32.9 °C
    Index of Refraction: 1.607
    Molar Refractivity: 117.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.79
    ACD/LogD (pH 5.5): 0.95
    ACD/BCF (pH 5.5): 1.03
    ACD/KOC (pH 5.5): 9.60
    ACD/LogD (pH 7.4): 2.58
    ACD/BCF (pH 7.4): 43.76
    ACD/KOC (pH 7.4): 408.13
    Polar Surface Area: 54 Å2
    Polarizability: 46.5±0.5 10-24cm3
    Surface Tension: 44.9±7.0 dyne/cm
    Molar Volume: 339.5±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) =  4.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.38E-011  (Modified Grain method)
    Subcooled liquid VP: 3.66E-009 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):  0.1794
       log Kow used: 4.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.238 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.95E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.114E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.90  (KowWin est)
  Log Kaw used:  -12.437  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.337
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6121
   Biowin2 (Non-Linear Model)     :   0.3765
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9276  (months      )
   Biowin4 (Primary Survey Model) :   3.1260  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0300
   Biowin6 (MITI Non-Linear Model):   0.0131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4663
 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):  4.88E-007 Pa (3.66E-009 mm Hg)
  Log Koa (Koawin est  ): 17.337
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.15 
       Octanol/air (Koa) model:  5.33E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 173.6218 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.739 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.78E+005
      Log Koc:  5.831 

 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 = 3.074 (BCF = 1185)
       log Kow used: 4.90 (estimated)

 Volatilization from Water:
    Henry LC:  8.95E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.321E+011  hours   (5.502E+009 days)
    Half-Life from Model Lake : 1.441E+012  hours   (6.003E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              74.28  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.63  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       1.32e-005       1.48         1000       
   Water     6.53            1.44e+003    1000       
   Soil      77.5            2.88e+003    1000       
   Sediment  16              1.3e+004     0          
     Persistence Time: 3.39e+003 hr

    Click to predict properties on the Chemicalize site


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