ChemSpider 2D Image | 1-(3-Cyclohexen-1-ylmethyl)-4-(3-methylbenzyl)piperazine | C19H28N2

1-(3-Cyclohexen-1-ylmethyl)-4-(3-methylbenzyl)piperazine

  • Molecular FormulaC19H28N2
  • Average mass284.439 Da
  • Monoisotopic mass284.225250 Da
  • ChemSpider ID2154688

More details:

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

1-(3-Cyclohexen-1-ylmethyl)-4-(3-methylbenzyl)piperazin [German] [ACD/IUPAC Name]
1-(3-Cyclohexen-1-ylmethyl)-4-(3-methylbenzyl)piperazine [ACD/IUPAC Name]
1-(3-Cyclohexén-1-ylméthyl)-4-(3-méthylbenzyl)pipérazine [French] [ACD/IUPAC Name]
1-(cyclohex-3-en-1-ylmethyl)-4-[(3-methylphenyl)methyl]piperazine
1-[(CYCLOHEX-3-EN-1-YL)METHYL]-4-[(3-METHYLPHENYL)METHYL]PIPERAZINE
Piperazine, 1-(3-cyclohexen-1-ylmethyl)-4-[(3-methylphenyl)methyl]- [ACD/Index Name]
1-(cyclohex-3-en-1-ylmethyl)-4-(3-methylbenzyl)piperazine
1-Cyclohex-3-enylmethyl-4-(3-methyl-benzyl)-piperazine
423745-23-7 [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: 395.1±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.5±3.0 kJ/mol
    Flash Point: 174.7±11.5 °C
    Index of Refraction: 1.561
    Molar Refractivity: 89.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.59
    ACD/LogD (pH 5.5): 1.72
    ACD/BCF (pH 5.5): 3.85
    ACD/KOC (pH 5.5): 23.86
    ACD/LogD (pH 7.4): 3.37
    ACD/BCF (pH 7.4): 171.76
    ACD/KOC (pH 7.4): 1064.58
    Polar Surface Area: 6 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 41.5±3.0 dyne/cm
    Molar Volume: 276.5±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-006  (Modified Grain method)
    Subcooled liquid VP: 2.58E-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):  25.64
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  173.63 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.642E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -7.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.507
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2563
   Biowin2 (Non-Linear Model)     :   0.0074
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9861  (months      )
   Biowin4 (Primary Survey Model) :   2.7928  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0728
   Biowin6 (MITI Non-Linear Model):   0.0091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9962
 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):  0.00344 Pa (2.58E-005 mm Hg)
  Log Koa (Koawin est  ): 11.507
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000872 
       Octanol/air (Koa) model:  0.0789 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0305 
       Mackay model           :  0.0652 
       Octanol/air (Koa) model:  0.863 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 270.6116 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.458 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): 0.0479 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.244E+005
      Log Koc:  5.351 

 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 = 2.707 (BCF = 508.9)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  2E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.937E+005  hours   (2.057E+004 days)
    Half-Life from Model Lake : 5.386E+006  hours   (2.244E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       0.00572         0.561        1000       
   Water     9.51            1.44e+003    1000       
   Soil      82.7            2.88e+003    1000       
   Sediment  7.79            1.3e+004     0          
     Persistence Time: 2.4e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement