5-Methyl-3-(4-methylphenyl)-7-[4-(2-methyl-2-propen-1-yl)-1-piperazinyl]pyrazolo[1,5-a]pyrimidine

Molecular FormulaC₂₂H₂₇N₅
Average mass361.483 Da
Monoisotopic mass361.226654 Da
ChemSpider ID4085877

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Names and Synonyms

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

5-Methyl-3-(4-methylphenyl)-7-[4-(2-methyl-2-propen-1-yl)-1-piperazinyl]pyrazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]

5-Methyl-3-(4-methylphenyl)-7-[4-(2-methyl-2-propen-1-yl)-1-piperazinyl]pyrazolo[1,5-a]pyrimidine [ACD/IUPAC Name]

5-Méthyl-3-(4-méthylphényl)-7-[4-(2-méthyl-2-propén-1-yl)-1-pipérazinyl]pyrazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]

Pyrazolo[1,5-a]pyrimidine, 5-methyl-3-(4-methylphenyl)-7-[4-(2-methyl-2-propen-1-yl)-1-piperazinyl]- [ACD/Index Name]

1-[5-methyl-3-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-(2-methylprop-2-en-1-yl)piperazine

5-methyl-3-(4-methylphenyl)-7-[4-(2-methylprop-2-en-1-yl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidine

5-methyl-3-(4-methylphenyl)-7-[4-(2-methylprop-2-enyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidine

5-methyl-7-(4-(2-methylallyl)piperazin-1-yl)-3-(p-tolyl)pyrazolo[1,5-a]pyrimidine

5-Methyl-7-[4-(2-methyl-allyl)-piperazin-1-yl]-3-p-tolyl-pyrazolo[1,5-a]pyrimidine

900892-22-0 [RN]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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:	1.633
Molar Refractivity:	111.0±0.5 cm³
#H bond acceptors:	5
#H bond donors:	0
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	0

ACD/LogP:	3.12
ACD/LogD (pH 5.5):	2.92
ACD/BCF (pH 5.5):	76.71
ACD/KOC (pH 5.5):	581.14
ACD/LogD (pH 7.4):	3.36
ACD/BCF (pH 7.4):	209.29
ACD/KOC (pH 7.4):	1585.53
Polar Surface Area:	37 Å²
Polarizability:	44.0±0.5 10^-24cm³
Surface Tension:	43.1±7.0 dyne/cm
Molar Volume:	310.9±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) =  4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.24E-010  (Modified Grain method)
    Subcooled liquid VP: 3.12E-008 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):  4.735
       log Kow used: 4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  376.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.17E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.255E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (KowWin est)
  Log Kaw used:  -12.476  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.226
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2743
   Biowin2 (Non-Linear Model)     :   0.0044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7410  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6131  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2596
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3104
 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):  4.16E-006 Pa (3.12E-008 mm Hg)
  Log Koa (Koawin est  ): 17.226
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.721 
       Octanol/air (Koa) model:  4.13E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 373.3827 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.625 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.749E+004
      Log Koc:  4.989 

 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 = 2.956 (BCF = 904.2)
       log Kow used: 4.75 (estimated)

 Volatilization from Water:
    Henry LC:  8.17E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.363E+011  hours   (5.677E+009 days)
    Half-Life from Model Lake : 1.486E+012  hours   (6.193E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              68.23  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.62  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       5.07e-007       0.668        1000       
   Water     3.28            4.32e+003    1000       
   Soil      87.7            8.64e+003    1000       
   Sediment  9.03            3.89e+004    0          
     Persistence Time: 8.94e+003 hr

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5-Methyl-3-(4-methylphenyl)-7-[4-(2-methyl-2-propen-1-yl)-1-piperazinyl]pyrazolo[1,5-a]pyrimidine

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