ChemSpider 2D Image | 7-[4-(2,4-Dimethylbenzyl)-1-piperazinyl]-5-isopropyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine | C29H35N5

7-[4-(2,4-Dimethylbenzyl)-1-piperazinyl]-5-isopropyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine

  • Molecular FormulaC29H35N5
  • Average mass453.622 Da
  • Monoisotopic mass453.289246 Da
  • ChemSpider ID1425672

More details:

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

7-[4-(2,4-Dimethylbenzyl)-1-piperazinyl]-5-isopropyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
7-[4-(2,4-Dimethylbenzyl)-1-piperazinyl]-5-isopropyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
7-[4-(2,4-Diméthylbenzyl)-1-pipérazinyl]-5-isopropyl-2-méthyl-3-phénylpyrazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
7-[4-(2,4-Dimethylbenzyl)piperazin-1-yl]-5-isopropyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine
Pyrazolo[1,5-a]pyrimidine, 7-[4-[(2,4-dimethylphenyl)methyl]-1-piperazinyl]-2-methyl-5-(1-methylethyl)-3-phenyl- [ACD/Index Name]
7-[4-(2,4-dimethylbenzyl)piperazin-1-yl]-2-methyl-3-phenyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidine
7-[4-(2,4-Dimethyl-benzyl)-piperazin-1-yl]-5-isopropyl-2-methyl-3-phenyl-pyrazolo[1,5-a]pyrimidine
7-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-2-methyl-3-phenyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidine
896594-54-0 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.632
    Molar Refractivity: 140.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.11
    ACD/LogD (pH 5.5): 4.62
    ACD/BCF (pH 5.5): 1483.76
    ACD/KOC (pH 5.5): 4806.38
    ACD/LogD (pH 7.4): 5.07
    ACD/BCF (pH 7.4): 4156.96
    ACD/KOC (pH 7.4): 13465.76
    Polar Surface Area: 37 Å2
    Polarizability: 55.7±0.5 10-24cm3
    Surface Tension: 42.3±7.0 dyne/cm
    Molar Volume: 393.8±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) =  7.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.04E-013  (Modified Grain method)
    Subcooled liquid VP: 1.3E-010 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):  0.01329
       log Kow used: 7.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.52429 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.88E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.814E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.07  (KowWin est)
  Log Kaw used:  -13.551  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.621
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4678
   Biowin2 (Non-Linear Model)     :   0.0225
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4097  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3480  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5945
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.7975
 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):  1.73E-008 Pa (1.3E-010 mm Hg)
  Log Koa (Koawin est  ): 20.621
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  173 
       Octanol/air (Koa) model:  1.03E+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 = 339.6820 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.672 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    :  6.216E+006
      Log Koc:  6.793 

 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 = 4.719 (BCF = 5.236e+004)
       log Kow used: 7.07 (estimated)

 Volatilization from Water:
    Henry LC:  6.88E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.813E+012  hours   (7.552E+010 days)
    Half-Life from Model Lake : 1.977E+013  hours   (8.239E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.87  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.10  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       7.52e-006       0.756        1000       
   Water     0.648           4.32e+003    1000       
   Soil      53.4            8.64e+003    1000       
   Sediment  46              3.89e+004    0          
     Persistence Time: 1.47e+004 hr

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