ChemSpider 2D Image | 1-Cycloheptyl-4-(3-cyclohexen-1-ylmethyl)piperazine | C18H32N2

1-Cycloheptyl-4-(3-cyclohexen-1-ylmethyl)piperazine

  • Molecular FormulaC18H32N2
  • Average mass276.460 Da
  • Monoisotopic mass276.256561 Da
  • ChemSpider ID2155971

More details:

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

1-Cycloheptyl-4-(3-cyclohexen-1-ylmethyl)piperazin [German] [ACD/IUPAC Name]
1-Cycloheptyl-4-(3-cyclohexen-1-ylmethyl)piperazine [ACD/IUPAC Name]
1-Cycloheptyl-4-(3-cyclohexén-1-ylméthyl)pipérazine [French] [ACD/IUPAC Name]
1-cycloheptyl-4-(cyclohex-3-en-1-ylmethyl)piperazine
1-CYCLOHEPTYL-4-[(CYCLOHEX-3-EN-1-YL)METHYL]PIPERAZINE
Piperazine, 1-cycloheptyl-4-(3-cyclohexen-1-ylmethyl)- [ACD/Index Name]
1-Cycloheptyl-4-cyclohex-3-enylmethyl-piperazine
425392-27-4 [RN]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 383.5±17.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.2±3.0 kJ/mol
    Flash Point: 168.4±8.8 °C
    Index of Refraction: 1.526
    Molar Refractivity: 85.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.22
    ACD/LogD (pH 5.5): 1.45
    ACD/BCF (pH 5.5): 1.87
    ACD/KOC (pH 5.5): 10.53
    ACD/LogD (pH 7.4): 3.16
    ACD/BCF (pH 7.4): 94.93
    ACD/KOC (pH 7.4): 534.14
    Polar Surface Area: 6 Å2
    Polarizability: 34.0±0.5 10-24cm3
    Surface Tension: 38.9±3.0 dyne/cm
    Molar Volume: 279.8±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.01E-006  (Modified Grain method)
    Subcooled liquid VP: 7.73E-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):  10.54
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  989.42 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.43E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.110E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -5.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.584
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2054
   Biowin2 (Non-Linear Model)     :   0.0047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0786  (months      )
   Biowin4 (Primary Survey Model) :   2.8729  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0631
   Biowin6 (MITI Non-Linear Model):   0.0212
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9160
 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):  0.0103 Pa (7.73E-005 mm Hg)
  Log Koa (Koawin est  ): 10.584
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000291 
       Octanol/air (Koa) model:  0.00942 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0104 
       Mackay model           :  0.0228 
       Octanol/air (Koa) model:  0.43 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 284.9149 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.030 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): 0.0166 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.837E+004
      Log Koc:  4.453 

 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 = 3.096 (BCF = 1247)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  5.43E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.793E+004  hours   (747.1 days)
    Half-Life from Model Lake : 1.957E+005  hours   (8156 days)

 Removal In Wastewater Treatment:
    Total removal:              75.36  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.70  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       0.0116          0.544        1000       
   Water     9.31            1.44e+003    1000       
   Soil      66.3            2.88e+003    1000       
   Sediment  24.4            1.3e+004     0          
     Persistence Time: 2.15e+003 hr

    Click to predict properties on the Chemicalize site


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