ChemSpider 2D Image | (4-Benzyl-2-piperazinyl)methanol | C12H18N2O

(4-Benzyl-2-piperazinyl)methanol

  • Molecular FormulaC12H18N2O
  • Average mass206.284 Da
  • Monoisotopic mass206.141907 Da
  • ChemSpider ID2037418

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

(4-Benzyl-2-piperazinyl)methanol [German] [ACD/IUPAC Name]
(4-Benzyl-2-piperazinyl)methanol [ACD/IUPAC Name]
(4-Benzyl-2-pipérazinyl)méthanol [French] [ACD/IUPAC Name]
(4-Benzylpiperazin-2-yl)methanol
(4-Benzyl-piperazin-2-yl)-methanol
2-Piperazinemethanol, 4-(phenylmethyl)- [ACD/Index Name]
4-N-Benzyl-2-hydroxymethylpiperazine
85817-34-1 [RN]
MFCD03001699 [MDL number]
(2E,5E)-2,5-Bis(2-thienylmethylene)-cyclopentanone.
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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: 1.1±0.1 g/cm3
    Boiling Point: 318.1±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 59.1±3.0 kJ/mol
    Flash Point: 146.2±25.1 °C
    Index of Refraction: 1.551
    Molar Refractivity: 60.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.62
    ACD/LogD (pH 5.5): -1.82
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.18
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 6.16
    Polar Surface Area: 36 Å2
    Polarizability: 24.1±0.5 10-24cm3
    Surface Tension: 41.8±3.0 dyne/cm
    Molar Volume: 190.4±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) =  0.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.01E-007  (Modified Grain method)
    Subcooled liquid VP: 5.72E-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):  3.585e+005
       log Kow used: 0.07 (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 :   1.89E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.550E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.07  (KowWin est)
  Log Kaw used:  -12.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.182
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8847
   Biowin2 (Non-Linear Model)     :   0.8680
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6949  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4397  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3145
   Biowin6 (MITI Non-Linear Model):   0.1126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4896
 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):  0.000763 Pa (5.72E-006 mm Hg)
  Log Koa (Koawin est  ): 12.182
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00393 
       Octanol/air (Koa) model:  0.373 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.124 
       Mackay model           :  0.239 
       Octanol/air (Koa) model:  0.968 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.0400 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.623 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.182 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  255.8
      Log Koc:  2.408 

 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: 0.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.449E+010  hours   (1.854E+009 days)
    Half-Life from Model Lake : 4.854E+011  hours   (2.022E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.04e-007       1.25         1000       
   Water     45.7            900          1000       
   Soil      54.3            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 983 hr

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