ChemSpider 2D Image | 2-[4-(5-Isopropyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-1-piperazinyl]ethanol | C22H29N5O

2-[4-(5-Isopropyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-1-piperazinyl]ethanol

  • Molecular FormulaC22H29N5O
  • Average mass379.499 Da
  • Monoisotopic mass379.237213 Da
  • ChemSpider ID1532892

More details:

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

1-Piperazineethanol, 4-[2-methyl-5-(1-methylethyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]- [ACD/Index Name]
2-[4-(5-Isopropyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-1-piperazinyl]ethanol [ACD/IUPAC Name]
2-[4-(5-Isopropyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-1-piperazinyl]ethanol [German] [ACD/IUPAC Name]
2-[4-(5-Isopropyl-2-méthyl-3-phénylpyrazolo[1,5-a]pyrimidin-7-yl)-1-pipérazinyl]éthanol [French] [ACD/IUPAC Name]
2-[4-(5-Isopropyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]ethanol
2-(4-(5-isopropyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl)ethanol
2-[4-(2-methyl-3-phenyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]ethanol
2-[4-(5-Isopropyl-2-methyl-3-phenyl-pyrazolo[1,5-a]pyrimidin-7-yl)-piperazin-1-yl]-ethanol
2-{4-[2-methyl-3-phenyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl}ethanol
896071-88-8 [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: 1.645
    Molar Refractivity: 112.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.42
    ACD/LogD (pH 5.5): 1.12
    ACD/BCF (pH 5.5): 1.85
    ACD/KOC (pH 5.5): 20.55
    ACD/LogD (pH 7.4): 2.47
    ACD/BCF (pH 7.4): 41.46
    ACD/KOC (pH 7.4): 459.63
    Polar Surface Area: 57 Å2
    Polarizability: 44.4±0.5 10-24cm3
    Surface Tension: 47.1±7.0 dyne/cm
    Molar Volume: 309.0±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.67E-014  (Modified Grain method)
    Subcooled liquid VP: 1.24E-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):  64.64
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22785 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.925E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -16.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.147
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5525
   Biowin2 (Non-Linear Model)     :   0.0598
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8832  (months      )
   Biowin4 (Primary Survey Model) :   2.7215  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1658
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5756
 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):  1.65E-009 Pa (1.24E-011 mm Hg)
  Log Koa (Koawin est  ): 20.147
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81E+003 
       Octanol/air (Koa) model:  3.44E+007 
   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 = 329.3789 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.381 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    :  5938
      Log Koc:  3.774 

 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 = 1.184 (BCF = 15.26)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.4E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.355E+015  hours   (1.398E+014 days)
    Half-Life from Model Lake :  3.66E+016  hours   (1.525E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       1.82e-007       0.779        1000       
   Water     9.66            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.491           1.3e+004     0          
     Persistence Time: 2.78e+003 hr

    Click to predict properties on the Chemicalize site


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