Found 1 result

Search term: MTHOJIJARWDIJS-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 2-[4-(2-Methyl-3,5-diphenylpyrazolo[1,5-a]pyrimidin-7-yl)-1-piperazinyl]ethanol | C25H27N5O

2-[4-(2-Methyl-3,5-diphenylpyrazolo[1,5-a]pyrimidin-7-yl)-1-piperazinyl]ethanol

  • Molecular FormulaC25H27N5O
  • Average mass413.515 Da
  • Monoisotopic mass413.221558 Da
  • ChemSpider ID4086206

More details:

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

1-Piperazineethanol, 4-(2-methyl-3,5-diphenylpyrazolo[1,5-a]pyrimidin-7-yl)- [ACD/Index Name]
2-[4-(2-Methyl-3,5-diphenylpyrazolo[1,5-a]pyrimidin-7-yl)-1-piperazinyl]ethanol [ACD/IUPAC Name]
2-[4-(2-Methyl-3,5-diphenylpyrazolo[1,5-a]pyrimidin-7-yl)-1-piperazinyl]ethanol [German] [ACD/IUPAC Name]
2-[4-(2-Méthyl-3,5-diphénylpyrazolo[1,5-a]pyrimidin-7-yl)-1-pipérazinyl]éthanol [French] [ACD/IUPAC Name]
2-(4-(2-methyl-3,5-diphenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl)ethanol
2-(4-{2-methyl-3,5-diphenylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)ethan-1-ol
2-[4-(2-methyl-3,5-diphenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]ethanol
2-[4-(2-Methyl-3,5-diphenyl-pyrazolo[1,5-a]pyrimidin-7-yl)-piperazin-1-yl]-ethanol
900897-56-5 [RN]
KRAS inhibitor-3
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.672
    Molar Refractivity: 123.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.90
    ACD/LogD (pH 5.5): 1.18
    ACD/BCF (pH 5.5): 1.70
    ACD/KOC (pH 5.5): 15.44
    ACD/LogD (pH 7.4): 2.74
    ACD/BCF (pH 7.4): 61.69
    ACD/KOC (pH 7.4): 560.38
    Polar Surface Area: 57 Å2
    Polarizability: 49.0±0.5 10-24cm3
    Surface Tension: 51.6±7.0 dyne/cm
    Molar Volume: 330.4±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-016  (Modified Grain method)
    Subcooled liquid VP: 7.79E-014 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):  21.73
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2221.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.783E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -18.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.861
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6097
   Biowin2 (Non-Linear Model)     :   0.1175
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9049  (months      )
   Biowin4 (Primary Survey Model) :   2.7458  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2170
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5941
 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):  1.04E-011 Pa (7.79E-014 mm Hg)
  Log Koa (Koawin est  ): 21.861
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.89E+005 
       Octanol/air (Koa) model:  1.78E+009 
   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 = 330.4917 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.302 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    :  4.542E+004
      Log Koc:  4.657 

 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 = 1.421 (BCF = 26.34)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.885E+016  hours   (3.702E+015 days)
    Half-Life from Model Lake : 9.693E+017  hours   (4.039E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       1.33e-006       0.777        1000       
   Water     9.03            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  1               1.3e+004     0          
     Persistence Time: 2.85e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement