ChemSpider 2D Image | (r)-n4-benzyl-2-(benzyloxymethyl)piperazine | C19H24N2O

(r)-n4-benzyl-2-(benzyloxymethyl)piperazine

  • Molecular FormulaC19H24N2O
  • Average mass296.407 Da
  • Monoisotopic mass296.188873 Da
  • ChemSpider ID8979209

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3R)-1-Benzyl-3-[(benzyloxy)methyl]piperazin [German] [ACD/IUPAC Name]
(3R)-1-Benzyl-3-[(benzyloxy)methyl]piperazine [ACD/IUPAC Name]
(3R)-1-Benzyl-3-[(benzyloxy)méthyl]pipérazine [French] [ACD/IUPAC Name]
(r)-n4-benzyl-2-(benzyloxymethyl)piperazine
255723-98-9 [RN]
MFCD08706360 [MDL number]
Piperazine, 3-[(phenylmethoxy)methyl]-1-(phenylmethyl)-, (3R)- [ACD/Index Name]
(3R)-1-benzyl-3-(phenylmethoxymethyl)piperazine
(R)-1-Benzyl-3-((benzyloxy)methyl)piperazine
(R)-1-Benzyl-3-(benzyloxymethyl)piperazine
More...
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar H52431
      36/37/38 Alfa Aesar H52431
      H315-H319-H335 Alfa Aesar H52431
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H52431
      Warning Alfa Aesar H52431
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H52431

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

Density: 1.1±0.1 g/cm3
Boiling Point: 418.1±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.2±3.0 kJ/mol
Flash Point: 206.6±24.6 °C
Index of Refraction: 1.565
Molar Refractivity: 90.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 0.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.14
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 17.96
ACD/KOC (pH 7.4): 133.59
Polar Surface Area: 25 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 41.4±3.0 dyne/cm
Molar Volume: 276.5±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-007  (Modified Grain method)
    Subcooled liquid VP: 4.01E-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):  1000
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3350.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.89E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.435E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -10.699  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.179
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4638
   Biowin2 (Non-Linear Model)     :   0.1048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3491  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1754  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1279
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1459
 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):  0.000535 Pa (4.01E-006 mm Hg)
  Log Koa (Koawin est  ): 13.179
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00561 
       Octanol/air (Koa) model:  3.71 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.169 
       Mackay model           :  0.31 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 269.8044 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.543 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.239 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.414E+004
      Log Koc:  4.533 

 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 = 1.210 (BCF = 16.2)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  4.89E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.061E+009  hours   (8.589E+007 days)
    Half-Life from Model Lake : 2.249E+010  hours   (9.37E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       5.09e-006       0.951        1000       
   Water     16.2            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  0.128           8.1e+003     0          
     Persistence Time: 1.64e+003 hr

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