ChemSpider 2D Image | (3S)-1,3-Dibenzylpiperazine | C18H22N2

(3S)-1,3-Dibenzylpiperazine

  • Molecular FormulaC18H22N2
  • Average mass266.381 Da
  • Monoisotopic mass266.178314 Da
  • ChemSpider ID9000973

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

"(3S)-1,3-DIBENZYLPIPERAZINE"
"(3S)-1,3-DIBENZYLPIPERAZINE"|"(3S)-1,3-DIBENZYLPIPERAZINE"
(3s)-1,3-bis(phenylmethyl)piperazine
(3S)-1,3-Dibenzylpiperazine [ACD/IUPAC Name]
(S)-1,3-dibenzylpiperazine
(S)-N4-Benzyl-2-benzylpiperazine
[204327-96-8] [RN]
204327-96-8 [RN]
MFCD03787922 [MDL number]
Piperazine,1,3-bis(phenylmethyl)-, (3S)-
More...
  • Miscellaneous

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

Density: 1.1±0.1 g/cm3
Boiling Point: 391.5±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.1±3.0 kJ/mol
Flash Point: 149.1±14.7 °C
Index of Refraction: 1.584
Molar Refractivity: 83.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 0.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.55
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 3.71
ACD/KOC (pH 7.4): 28.89
Polar Surface Area: 15 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 250.2±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.83E-007  (Modified Grain method)
    Subcooled liquid VP: 1.51E-005 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):  511.4
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  550.99 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.18E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.737E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -8.767  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.787
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8801
   Biowin2 (Non-Linear Model)     :   0.9079
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3493  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1599  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0895
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0291
 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):  0.00201 Pa (1.51E-005 mm Hg)
  Log Koa (Koawin est  ): 11.787
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00149 
       Octanol/air (Koa) model:  0.15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0511 
       Mackay model           :  0.107 
       Octanol/air (Koa) model:  0.923 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.8730 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.617 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0788 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.845E+005
      Log Koc:  5.266 

 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 = 1.628 (BCF = 42.42)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  4.18E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.286E+007  hours   (9.525E+005 days)
    Half-Life from Model Lake : 2.494E+008  hours   (1.039E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       0.000338        1.23         1000       
   Water     12.8            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.305           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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