ChemSpider 2D Image | (S)-1-benzyl-3-ethylpiperazine | C13H20N2

(S)-1-benzyl-3-ethylpiperazine

  • Molecular FormulaC13H20N2
  • Average mass204.311 Da
  • Monoisotopic mass204.162643 Da
  • ChemSpider ID19280512

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-1-Benzyl-3-ethylpiperazin [German] [ACD/IUPAC Name]
(3S)-1-Benzyl-3-ethylpiperazine [ACD/IUPAC Name]
(3S)-1-Benzyl-3-éthylpipérazine [French] [ACD/IUPAC Name]
(S)-1-benzyl-3-ethylpiperazine
(S)-2-Ethyl-4-benzyl piperazine
324750-04-1 [RN]
Piperazine, 3-ethyl-1-(phenylmethyl)-, (3S)- [ACD/Index Name]
(3s)-1-benzyl-3-ethyl-piperazine
(S)-1-BENZYL-3-ETHYL PIPERAZINE
(S)-1-Benzyl-3-ethylpiperazine?
More...
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar H52557
      36/37/38 Alfa Aesar H52557
      H315-H319-H335 Alfa Aesar H52557
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H52557
      Warning Alfa Aesar H52557
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H52557

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

Density: 1.0±0.1 g/cm3
Boiling Point: 298.8±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.9±3.0 kJ/mol
Flash Point: 115.2±12.7 °C
Index of Refraction: 1.522
Molar Refractivity: 63.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.38
ACD/LogD (pH 5.5): -0.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.03
Polar Surface Area: 15 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 34.4±3.0 dyne/cm
Molar Volume: 209.4±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00019  (Modified Grain method)
    Subcooled liquid VP: 0.000923 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):  7841
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33415 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.87E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.514E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -7.551  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.582
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7269
   Biowin2 (Non-Linear Model)     :   0.6886
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5393  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3131  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1596
   Biowin6 (MITI Non-Linear Model):   0.0478
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7020
 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):  0.123 Pa (0.000923 mm Hg)
  Log Koa (Koawin est  ): 9.582
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.44E-005 
       Octanol/air (Koa) model:  0.000938 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00088 
       Mackay model           :  0.00195 
       Octanol/air (Koa) model:  0.0698 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.1952 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.632 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00141 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8458
      Log Koc:  3.927 

 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 = 0.862 (BCF = 7.279)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  6.87E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.218E+006  hours   (5.076E+004 days)
    Half-Life from Model Lake : 1.329E+007  hours   (5.537E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       0.00599         1.26         1000       
   Water     23.1            900          1000       
   Soil      76.8            1.8e+003     1000       
   Sediment  0.0924          8.1e+003     0          
     Persistence Time: 1.35e+003 hr

Click to predict properties on the Chemicalize site


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