ChemSpider 2D Image | 4-[4-(2-Pyrimidinyl)-1-piperazinyl]-1-butanol | C12H20N4O

4-[4-(2-Pyrimidinyl)-1-piperazinyl]-1-butanol

  • Molecular FormulaC12H20N4O
  • Average mass236.313 Da
  • Monoisotopic mass236.163712 Da
  • ChemSpider ID9108728

More details:

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

1-Piperazinebutanol, 4-(2-pyrimidinyl)- [ACD/Index Name]
223461-35-6 [RN]
4-[4-(2-Pyrimidinyl)-1-piperazinyl]-1-butanol [ACD/IUPAC Name]
4-[4-(2-Pyrimidinyl)-1-piperazinyl]-1-butanol [German] [ACD/IUPAC Name]
4-[4-(2-Pyrimidinyl)-1-pipérazinyl]-1-butanol [French] [ACD/IUPAC Name]
4-[4-(pyrimidin-2-yl)piperazin-1-yl]butan-1-ol
4-(4-(pyrimidin-2-yl)piperazin-1-yl)butan-1-ol
C9MD00379G
MFCD12423040 [MDL number]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 416.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 70.6±3.0 kJ/mol
    Flash Point: 205.5±31.5 °C
    Index of Refraction: 1.553
    Molar Refractivity: 66.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.85
    ACD/LogD (pH 5.5): -1.51
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.14
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 19.12
    Polar Surface Area: 52 Å2
    Polarizability: 26.3±0.5 10-24cm3
    Surface Tension: 51.5±3.0 dyne/cm
    Molar Volume: 207.3±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) =  0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.92E-008  (Modified Grain method)
    Subcooled liquid VP: 1.45E-006 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):  9.382e+004
       log Kow used: 0.57 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.09E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.625E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.57  (KowWin est)
  Log Kaw used:  -9.777  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.347
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3833
   Biowin2 (Non-Linear Model)     :   0.0247
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3273  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.0602  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3018
   Biowin6 (MITI Non-Linear Model):   0.1249
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8432
 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):  0.000193 Pa (1.45E-006 mm Hg)
  Log Koa (Koawin est  ): 10.347
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0155 
       Octanol/air (Koa) model:  0.00546 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.359 
       Mackay model           :  0.554 
       Octanol/air (Koa) model:  0.304 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.6944 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.893 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.457 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.09
      Log Koc:  1.207 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.57 (estimated)

 Volatilization from Water:
    Henry LC:  4.09E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.201E+008  hours   (9.169E+006 days)
    Half-Life from Model Lake : 2.401E+009  hours   (1E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       9.27e-005       1.79         1000       
   Water     44.1            900          1000       
   Soil      55.9            1.8e+003     1000       
   Sediment  0.0877          8.1e+003     0          
     Persistence Time: 1e+003 hr

    Click to predict properties on the Chemicalize site


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