ChemSpider 2D Image | (2-(4-Methyl-2-phenylpiperazin-1-yl)pyridin-3-yl)methanol | C17H21N3O

(2-(4-Methyl-2-phenylpiperazin-1-yl)pyridin-3-yl)methanol

  • Molecular FormulaC17H21N3O
  • Average mass283.368 Da
  • Monoisotopic mass283.168457 Da
  • ChemSpider ID8396927

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

(2-(4-Methyl-2-phenylpiperazin-1-yl)pyridin-3-yl)methanol
[2-(4-Methyl-2-phenyl-1-piperazinyl)-3-pyridinyl]methanol [German] [ACD/IUPAC Name]
[2-(4-Methyl-2-phenyl-1-piperazinyl)-3-pyridinyl]methanol [ACD/IUPAC Name]
[2-(4-Méthyl-2-phényl-1-pipérazinyl)-3-pyridinyl]méthanol [French] [ACD/IUPAC Name]
[2-(4-Methyl-2-phenylpiperazin-1-yl)pyridin-3-yl]methanol
1-(3-hydroxidmethylpyridine)-2-phenyl-4-methyl-piperazine
1-(3-Hydroxymethyl-2-pyridyl)-4-methyl-2-phenylpiperazine
1-(3-Hydroxymethylpyridin-2-yl)-4-methyl-2-phenylpiperazine
2-(4-Methyl-2-phenyl-1-piperazinyl)-3-pyridinemethanol
3-Pyridinemethanol, 2-(4-methyl-2-phenyl-1-piperazinyl)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 478.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.3±3.0 kJ/mol
    Flash Point: 243.3±28.7 °C
    Index of Refraction: 1.602
    Molar Refractivity: 83.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.32
    ACD/LogD (pH 5.5): -0.94
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.02
    ACD/BCF (pH 7.4): 2.38
    ACD/KOC (pH 7.4): 41.12
    Polar Surface Area: 40 Å2
    Polarizability: 33.2±0.5 10-24cm3
    Surface Tension: 50.3±3.0 dyne/cm
    Molar Volume: 244.0±3.0 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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-009  (Modified Grain method)
    Subcooled liquid VP: 4.32E-008 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):  6382
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.836E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -14.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.993
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3344
   Biowin2 (Non-Linear Model)     :   0.0150
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0312  (months      )
   Biowin4 (Primary Survey Model) :   2.9785  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1130
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4989
 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):  5.76E-006 Pa (4.32E-008 mm Hg)
  Log Koa (Koawin est  ): 15.993
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.521 
       Octanol/air (Koa) model:  2.42E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.95 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 163.4248 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.785 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1509
      Log Koc:  3.179 

 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 = -0.098 (BCF = 0.7977)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.298E+012  hours   (3.874E+011 days)
    Half-Life from Model Lake : 1.014E+014  hours   (4.226E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       2.36e-008       1.57         1000       
   Water     31.7            1.44e+003    1000       
   Soil      68.2            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.58e+003 hr

    Click to predict properties on the Chemicalize site


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