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Search term: RJODNVIWCVBCGL-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 2-{4-[5-Methyl-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1-piperazinyl}ethanol | C20H22F3N5O

2-{4-[5-Methyl-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1-piperazinyl}ethanol

  • Molecular FormulaC20H22F3N5O
  • Average mass405.417 Da
  • Monoisotopic mass405.177643 Da
  • ChemSpider ID4091453

More details:

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

1-Piperazineethanol, 4-[5-methyl-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]- [ACD/Index Name]
2-{4-[5-Methyl-3-phenyl-2-(trifluormethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1-piperazinyl}ethanol [German] [ACD/IUPAC Name]
2-{4-[5-Methyl-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1-piperazinyl}ethanol [ACD/IUPAC Name]
2-{4-[5-Méthyl-3-phényl-2-(trifluorométhyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1-pipérazinyl}éthanol [French] [ACD/IUPAC Name]
2-(4-(5-methyl-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl)ethanol
2-[4-(5-Methyl-3-phenyl-2-trifluoromethyl-pyrazolo[1,5-a]pyrimidin-7-yl)-piperazin-1-yl]-ethanol
2-[4-[5-methyl-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanol
2-{4-[5-methyl-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl}ethanol
900869-43-4 [RN]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.624
    Molar Refractivity: 103.3±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): 0.40
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.11
    ACD/LogD (pH 7.4): 1.93
    ACD/BCF (pH 7.4): 14.94
    ACD/KOC (pH 7.4): 205.10
    Polar Surface Area: 57 Å2
    Polarizability: 41.0±0.5 10-24cm3
    Surface Tension: 46.2±7.0 dyne/cm
    Molar Volume: 292.6±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.93E-013  (Modified Grain method)
    Subcooled liquid VP: 7.01E-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):  117.9
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10759 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.683E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -16.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.007
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0349
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3878  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4782  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1819
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3351
 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):  9.35E-009 Pa (7.01E-011 mm Hg)
  Log Koa (Koawin est  ): 19.007
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  321 
       Octanol/air (Koa) model:  2.49E+006 
   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 = 199.9565 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   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    :  8580
      Log Koc:  3.933 

 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 = 0.804 (BCF = 6.367)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.756E+014  hours   (3.232E+013 days)
    Half-Life from Model Lake : 8.461E+015  hours   (3.525E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       6.49e-008       1.28         1000       
   Water     8.44            4.32e+003    1000       
   Soil      91.4            8.64e+003    1000       
   Sediment  0.146           3.89e+004    0          
     Persistence Time: 5.84e+003 hr

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