ChemSpider 2D Image | 3-(4-Benzyl-1-piperidinyl)-1-[5-(3-nitrophenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]-1-propanone | C30H32N4O3

3-(4-Benzyl-1-piperidinyl)-1-[5-(3-nitrophenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]-1-propanone

  • Molecular FormulaC30H32N4O3
  • Average mass496.600 Da
  • Monoisotopic mass496.247437 Da
  • ChemSpider ID2772553

More details:

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

1-Propanone, 1-[4,5-dihydro-5-(3-nitrophenyl)-3-phenyl-1H-pyrazol-1-yl]-3-[4-(phenylmethyl)-1-piperidinyl]- [ACD/Index Name]
3-(4-Benzyl-1-piperidinyl)-1-[5-(3-nitrophenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]-1-propanon [German] [ACD/IUPAC Name]
3-(4-Benzyl-1-piperidinyl)-1-[5-(3-nitrophenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]-1-propanone [ACD/IUPAC Name]
3-(4-Benzyl-1-pipéridinyl)-1-[5-(3-nitrophényl)-3-phényl-4,5-dihydro-1H-pyrazol-1-yl]-1-propanone [French] [ACD/IUPAC Name]
3-(4-benzylpiperidin-1-yl)-1-[3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
3-(4-benzylpiperidin-1-yl)-1-[5-(3-nitrophenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]propan-1-one
497242-77-0 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 647.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.5±3.0 kJ/mol
    Flash Point: 345.5±34.3 °C
    Index of Refraction: 1.645
    Molar Refractivity: 145.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.79
    ACD/LogD (pH 5.5): 2.37
    ACD/BCF (pH 5.5): 7.44
    ACD/KOC (pH 5.5): 21.82
    ACD/LogD (pH 7.4): 3.82
    ACD/BCF (pH 7.4): 208.72
    ACD/KOC (pH 7.4): 612.30
    Polar Surface Area: 82 Å2
    Polarizability: 57.7±0.5 10-24cm3
    Surface Tension: 52.1±7.0 dyne/cm
    Molar Volume: 401.3±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) =  6.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.4E-015  (Modified Grain method)
    Subcooled liquid VP: 4.35E-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):  0.0005036
       log Kow used: 6.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0015993 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 :   7.20E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.304E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.77  (KowWin est)
  Log Kaw used:  -14.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3117
   Biowin2 (Non-Linear Model)     :   0.0100
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6465  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6761  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7782
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9498
 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):  5.8E-010 Pa (4.35E-012 mm Hg)
  Log Koa (Koawin est  ): 21.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.17E+003 
       Octanol/air (Koa) model:  4.91E+008 
   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 = 161.4016 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.795 Hrs
   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    :  1.942E+008
      Log Koc:  8.288 

 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 = 4.516 (BCF = 3.278e+004)
       log Kow used: 6.77 (estimated)

 Volatilization from Water:
    Henry LC:  7.2E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.812E+013  hours   (7.551E+011 days)
    Half-Life from Model Lake : 1.977E+014  hours   (8.237E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.71  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.93  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       2.77e-005       1.59         1000       
   Water     0.709           4.32e+003    1000       
   Soil      54.2            8.64e+003    1000       
   Sediment  45.1            3.89e+004    0          
     Persistence Time: 1.45e+004 hr

    Click to predict properties on the Chemicalize site


    Advertisement