ChemSpider 2D Image | 2-(3,4-Dimethoxyphenyl)-5-methyl-7-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}pyrazolo[1,5-a]pyrimidine | C28H31N5O2

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

  • Molecular FormulaC28H31N5O2
  • Average mass469.578 Da
  • Monoisotopic mass469.247772 Da
  • ChemSpider ID20320520

  • Double-bond stereo - Double-bond stereo

More details:

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

2-(3,4-Dimethoxyphenyl)-5-methyl-7-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}pyrazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
2-(3,4-Dimethoxyphenyl)-5-methyl-7-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}pyrazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
2-(3,4-Diméthoxyphényl)-5-méthyl-7-{4-[(2E)-3-phényl-2-propén-1-yl]-1-pipérazinyl}pyrazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
2-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-5-methyl-7-[4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl]- [ACD/Index Name]
2-(3,4-Dimethoxy-phenyl)-5-methyl-7-[4-(3-phenyl-allyl)-piperazin-1-yl]-pyrazolo[1,5-a]pyrimidine

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: 1.627
Molar Refractivity: 139.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 123.71
ACD/KOC (pH 5.5): 778.65
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 399.29
ACD/KOC (pH 7.4): 2513.28
Polar Surface Area: 55 Å2
Polarizability: 55.1±0.5 10-24cm3
Surface Tension: 45.5±7.0 dyne/cm
Molar Volume: 392.4±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):  613.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.42E-014  (Modified Grain method)
    Subcooled liquid VP: 3.24E-011 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):  0.7056
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9769 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.40E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.498E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -16.519  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.449
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5600
   Biowin2 (Non-Linear Model)     :   0.2257
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4828  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6848  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1989
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8257
 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):  4.32E-009 Pa (3.24E-011 mm Hg)
  Log Koa (Koawin est  ): 21.449
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  694 
       Octanol/air (Koa) model:  6.9E+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 = 409.7654 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 417.3654 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   18.794 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   18.452 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    :  7.935E+005
      Log Koc:  5.900 

 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 = 3.095 (BCF = 1243)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  7.4E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.715E+015  hours   (7.144E+013 days)
    Half-Life from Model Lake :  1.87E+016  hours   (7.793E+014 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       5.48e-008       0.542        1000       
   Water     3.02            4.32e+003    1000       
   Soil      84.5            8.64e+003    1000       
   Sediment  12.5            3.89e+004    0          
     Persistence Time: 9.3e+003 hr

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