ChemSpider 2D Image | 1-Benzyl-4-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}piperazine | C21H30N2

1-Benzyl-4-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}piperazine

  • Molecular FormulaC21H30N2
  • Average mass310.476 Da
  • Monoisotopic mass310.240906 Da
  • ChemSpider ID1151335

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-Benzyl-4-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperazine
1-Benzyl-4-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}piperazin [German] [ACD/IUPAC Name]
1-Benzyl-4-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}piperazine [ACD/IUPAC Name]
1-Benzyl-4-{[(4S)-4-isopropényl-1-cyclohexén-1-yl]méthyl}pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[[(4S)-4-(1-methylethenyl)-1-cyclohexen-1-yl]methyl]-4-(phenylmethyl)- [ACD/Index Name]
1-BENZYL-4-[[(4S)-4-PROP-1-EN-2-YLCYCLOHEXEN-1-YL]METHYL]PIPERAZINE
467241-41-4 [RN]
SQ-789

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

AIDS303649 [DBID]
AIDS-303649 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 415.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.9±3.0 kJ/mol
    Flash Point: 184.1±16.5 °C
    Index of Refraction: 1.559
    Molar Refractivity: 98.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.44
    ACD/LogD (pH 5.5): 2.59
    ACD/BCF (pH 5.5): 18.24
    ACD/KOC (pH 5.5): 76.18
    ACD/LogD (pH 7.4): 4.21
    ACD/BCF (pH 7.4): 764.45
    ACD/KOC (pH 7.4): 3192.10
    Polar Surface Area: 6 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 40.3±3.0 dyne/cm
    Molar Volume: 303.8±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) =  5.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.12E-007  (Modified Grain method)
    Subcooled liquid VP: 9.37E-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):  3.07
       log Kow used: 5.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.478 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.41E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.813E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.33  (KowWin est)
  Log Kaw used:  -6.744  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.074
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3173
   Biowin2 (Non-Linear Model)     :   0.0172
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0254  (months      )
   Biowin4 (Primary Survey Model) :   2.8287  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1769
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6547
 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):  0.00125 Pa (9.37E-006 mm Hg)
  Log Koa (Koawin est  ): 12.074
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0024 
       Octanol/air (Koa) model:  0.291 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0798 
       Mackay model           :  0.161 
       Octanol/air (Koa) model:  0.959 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 342.0353 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.516 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.200001 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.336 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.12 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.844E+005
      Log Koc:  5.835 

 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 = 3.401 (BCF = 2519)
       log Kow used: 5.33 (estimated)

 Volatilization from Water:
    Henry LC:  4.41E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.339E+005  hours   (9747 days)
    Half-Life from Model Lake : 2.552E+006  hours   (1.063E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              85.72  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.99  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       0.00452         0.34         1000       
   Water     6.1             1.44e+003    1000       
   Soil      56.5            2.88e+003    1000       
   Sediment  37.4            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement