ChemSpider 2D Image | 2-(2-Methoxyphenyl)-5-methyl-7-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}pyrazolo[1,5-a]pyrimidine | C27H29N5O

2-(2-Methoxyphenyl)-5-methyl-7-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}pyrazolo[1,5-a]pyrimidine

  • Molecular FormulaC27H29N5O
  • Average mass439.552 Da
  • Monoisotopic mass439.237213 Da
  • ChemSpider ID20320599

  • Double-bond stereo - Double-bond stereo

More details:

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

2-(2-Methoxyphenyl)-5-methyl-7-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}pyrazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
2-(2-Methoxyphenyl)-5-methyl-7-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}pyrazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
2-(2-Méthoxyphényl)-5-méthyl-7-{4-[(2E)-3-phényl-2-propén-1-yl]-1-pipérazinyl}pyrazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
2-(2-Methoxyphenyl)-5-methyl-7-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}pyrazolo[1,5-a]pyrimidine
Pyrazolo[1,5-a]pyrimidine, 2-(2-methoxyphenyl)-5-methyl-7-[4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl]- [ACD/Index Name]
(E)-7-(4-cinnamylpiperazin-1-yl)-2-(2-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidine
1-[2-(2-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
2-(2-methoxyphenyl)-5-methyl-7-[4-(3-phenyl-2-propen-1-yl)-1-piperazinyl]pyrazolo[1,5-a]pyrimidine
2-(2-Methoxy-phenyl)-5-methyl-7-[4-(3-phenyl-allyl)-piperazin-1-yl]-pyrazolo[1,5-a]pyrimidine
2-(2-methoxyphenyl)-5-methyl-7-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidine
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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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.638
Molar Refractivity: 133.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 187.95
ACD/KOC (pH 5.5): 1047.90
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 611.63
ACD/KOC (pH 7.4): 3410.13
Polar Surface Area: 46 Å2
Polarizability: 52.8±0.5 10-24cm3
Surface Tension: 46.6±7.0 dyne/cm
Molar Volume: 370.8±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) =  5.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.21E-013  (Modified Grain method)
    Subcooled liquid VP: 1.34E-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):  0.4637
       log Kow used: 5.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.89 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.251E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.36  (KowWin est)
  Log Kaw used:  -15.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.652
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4424
   Biowin2 (Non-Linear Model)     :   0.0450
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6072  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6510  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2970
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0196
 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):  1.79E-008 Pa (1.34E-010 mm Hg)
  Log Koa (Koawin est  ): 20.652
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  168 
       Octanol/air (Koa) model:  1.1E+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 = 391.9835 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 399.5835 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   19.647 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   19.273 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   241.793 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   120.897 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  1.115E+006
      Log Koc:  6.047 

 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 = 3.430 (BCF = 2693)
       log Kow used: 5.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.82E+013  hours   (4.092E+012 days)
    Half-Life from Model Lake : 1.071E+015  hours   (4.464E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              86.24  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.51  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       1.84e-007       0.563        1000       
   Water     2.24            4.32e+003    1000       
   Soil      74.4            8.64e+003    1000       
   Sediment  23.4            3.89e+004    0          
     Persistence Time: 1.06e+004 hr

Click to predict properties on the Chemicalize site


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