ChemSpider 2D Image | (4-Benzyl-1-piperazinyl)(5,7-diphenylpyrazolo[1,5-a]pyrimidin-2-yl)methanone | C30H27N5O

(4-Benzyl-1-piperazinyl)(5,7-diphenylpyrazolo[1,5-a]pyrimidin-2-yl)methanone

  • Molecular FormulaC30H27N5O
  • Average mass473.568 Da
  • Monoisotopic mass473.221558 Da
  • ChemSpider ID900768

More details:

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

(4-Benzyl-1-piperazinyl)(5,7-diphenylpyrazolo[1,5-a]pyrimidin-2-yl)methanon [German] [ACD/IUPAC Name]
(4-Benzyl-1-piperazinyl)(5,7-diphenylpyrazolo[1,5-a]pyrimidin-2-yl)methanone [ACD/IUPAC Name]
(4-Benzyl-1-pipérazinyl)(5,7-diphénylpyrazolo[1,5-a]pyrimidin-2-yl)méthanone [French] [ACD/IUPAC Name]
(4-benzylpiperazin-1-yl)(5,7-diphenylpyrazolo[1,5-a]pyrimidin-2-yl)methanone
Methanone, (5,7-diphenylpyrazolo[1,5-a]pyrimidin-2-yl)[4-(phenylmethyl)-1-piperazinyl]- [ACD/Index Name]
(4-benzylpiperazin-1-yl)-(5,7-diphenylpyrazolo[1,5-a]pyrimidin-2-yl)methanone
(4-Benzyl-piperazin-1-yl)-(5,7-diphenyl-pyrazolo[1,5-a]pyrimidin-2-yl)-methanone
2-[(4-benzyl-1-piperazinyl)carbonyl]-5,7-diphenylpyrazolo[1,5-a]pyrimidine
313387-91-6 [RN]
5,7-diphenyl(8-hydropyrazolo[1,5-a]pyrimidin-2-yl) 4-benzylpiperazinyl ketone

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

AG-690/11570073 [DBID]
BAS 00615941 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.678
    Molar Refractivity: 144.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.95
    ACD/LogD (pH 5.5): 3.51
    ACD/BCF (pH 5.5): 189.47
    ACD/KOC (pH 5.5): 959.35
    ACD/LogD (pH 7.4): 4.16
    ACD/BCF (pH 7.4): 843.51
    ACD/KOC (pH 7.4): 4270.94
    Polar Surface Area: 54 Å2
    Polarizability: 57.2±0.5 10-24cm3
    Surface Tension: 52.6±7.0 dyne/cm
    Molar Volume: 382.9±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  678.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.82E-016  (Modified Grain method)
    Subcooled liquid VP: 6.11E-013 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):  0.0647
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4486 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.605E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -18.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.917
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9112
   Biowin2 (Non-Linear Model)     :   0.8956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9096  (months      )
   Biowin4 (Primary Survey Model) :   3.0966  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4921
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2618
 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):  8.15E-011 Pa (6.11E-013 mm Hg)
  Log Koa (Koawin est  ): 23.917
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.68E+004 
       Octanol/air (Koa) model:  2.03E+011 
   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 = 159.7894 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.803 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    :  2.024E+006
      Log Koc:  6.306 

 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 = 3.098 (BCF = 1254)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.056E+017  hours   (2.107E+016 days)
    Half-Life from Model Lake : 5.516E+018  hours   (2.298E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              75.36  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.70  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       3.23e-008       1.61         1000       
   Water     6.42            1.44e+003    1000       
   Soil      76.8            2.88e+003    1000       
   Sediment  16.8            1.3e+004     0          
     Persistence Time: 3.42e+003 hr

    Click to predict properties on the Chemicalize site


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