ChemSpider 2D Image | 1-Benzyl-4-cyclohex-3-enylmethyl-piperazine | C18H26N2

1-Benzyl-4-cyclohex-3-enylmethyl-piperazine

  • Molecular FormulaC18H26N2
  • Average mass270.412 Da
  • Monoisotopic mass270.209595 Da
  • ChemSpider ID2122629

More details:

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

1-Benzyl-4-(3-cyclohexen-1-ylmethyl)piperazin [German] [ACD/IUPAC Name]
1-Benzyl-4-(3-cyclohexen-1-ylmethyl)piperazine [ACD/IUPAC Name]
1-Benzyl-4-(3-cyclohexén-1-ylméthyl)pipérazine [French] [ACD/IUPAC Name]
1-Benzyl-4-cyclohex-3-enylmethyl-piperazine
Piperazine, 1-(3-cyclohexen-1-ylmethyl)-4-(phenylmethyl)- [ACD/Index Name]
1-benzyl-4-(cyclohex-3-en-1-ylmethyl)piperazine
1-BENZYL-4-[(CYCLOHEX-3-EN-1-YL)METHYL]PIPERAZINE
415957-99-2 [RN]

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

BAS 04057593 [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: 379.2±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.7±3.0 kJ/mol
    Flash Point: 167.1±10.2 °C
    Index of Refraction: 1.565
    Molar Refractivity: 84.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.13
    ACD/LogD (pH 5.5): 1.34
    ACD/BCF (pH 5.5): 1.99
    ACD/KOC (pH 5.5): 14.81
    ACD/LogD (pH 7.4): 2.99
    ACD/BCF (pH 7.4): 88.67
    ACD/KOC (pH 7.4): 661.53
    Polar Surface Area: 6 Å2
    Polarizability: 33.6±0.5 10-24cm3
    Surface Tension: 42.3±3.0 dyne/cm
    Molar Volume: 260.3±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.53E-006  (Modified Grain method)
    Subcooled liquid VP: 4.89E-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):  90.47
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  553.37 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.782E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -7.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.008
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3364
   Biowin2 (Non-Linear Model)     :   0.0299
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1140  (months      )
   Biowin4 (Primary Survey Model) :   2.8865  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0643
   Biowin6 (MITI Non-Linear Model):   0.0113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5016
 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):  0.00652 Pa (4.89E-005 mm Hg)
  Log Koa (Koawin est  ): 11.008
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00046 
       Octanol/air (Koa) model:  0.025 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0163 
       Mackay model           :  0.0355 
       Octanol/air (Koa) model:  0.667 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 262.6722 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.318 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0259 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.386E+005
      Log Koc:  5.142 

 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 = 2.285 (BCF = 192.8)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.29E+005  hours   (2.204E+004 days)
    Half-Life from Model Lake : 5.771E+006  hours   (2.405E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       0.0057          0.571        1000       
   Water     10.4            1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  2.32            1.3e+004     0          
     Persistence Time: 2.3e+003 hr

    Click to predict properties on the Chemicalize site


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