ChemSpider 2D Image | 1-Benzyl-4-[(2S)-4-phenyl-2-butanyl]piperazine | C21H28N2

1-Benzyl-4-[(2S)-4-phenyl-2-butanyl]piperazine

  • Molecular FormulaC21H28N2
  • Average mass308.460 Da
  • Monoisotopic mass308.225250 Da
  • ChemSpider ID1152871

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-Benzyl-4-[(2S)-4-phenyl-2-butanyl]piperazin [German] [ACD/IUPAC Name]
1-Benzyl-4-[(2S)-4-phenyl-2-butanyl]piperazine [ACD/IUPAC Name]
1-Benzyl-4-[(2S)-4-phényl-2-butanyl]pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[(1S)-1-methyl-3-phenylpropyl]-4-(phenylmethyl)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 433.3±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.9±3.0 kJ/mol
Flash Point: 193.8±13.2 °C
Index of Refraction: 1.574
Molar Refractivity: 97.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 4.64
ACD/KOC (pH 5.5): 23.80
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 232.02
ACD/KOC (pH 7.4): 1190.34
Polar Surface Area: 6 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 296.2±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.31E-007  (Modified Grain method)
    Subcooled liquid VP: 6.74E-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):  18.06
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.819 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.439E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -8.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.619
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5010
   Biowin2 (Non-Linear Model)     :   0.1622
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9771  (months      )
   Biowin4 (Primary Survey Model) :   2.7679  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3264
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6602
 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):  0.000899 Pa (6.74E-006 mm Hg)
  Log Koa (Koawin est  ): 12.619
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00334 
       Octanol/air (Koa) model:  1.02 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.108 
       Mackay model           :  0.211 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.0332 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.589 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.159 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.794E+005
      Log Koc:  5.892 

 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 = 2.718 (BCF = 522.2)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.348E+006  hours   (2.645E+005 days)
    Half-Life from Model Lake : 6.925E+007  hours   (2.885E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       0.000805        1.18         1000       
   Water     7.91            1.44e+003    1000       
   Soil      85.3            2.88e+003    1000       
   Sediment  6.79            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

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