ChemSpider 2D Image | 1-(3-Cyclohexen-1-ylmethyl)-4-(4-methylphenyl)piperazine | C18H26N2

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

  • Molecular FormulaC18H26N2
  • Average mass270.412 Da
  • Monoisotopic mass270.209595 Da
  • ChemSpider ID2121842

More details:

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

1-(3-Cyclohexen-1-ylmethyl)-4-(4-methylphenyl)piperazin [German] [ACD/IUPAC Name]
1-(3-Cyclohexen-1-ylmethyl)-4-(4-methylphenyl)piperazine [ACD/IUPAC Name]
1-(3-Cyclohexén-1-ylméthyl)-4-(4-méthylphényl)pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-(3-cyclohexen-1-ylmethyl)-4-(4-methylphenyl)- [ACD/Index Name]
1-(CYCLOHEX-3-EN-1-YLMETHYL)-4-(4-METHYLPHENYL)PIPERAZINE
1-[(CYCLOHEX-3-EN-1-YL)METHYL]-4-(4-METHYLPHENYL)PIPERAZINE

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

MLS000106471 [DBID]
SMR000103438 [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: 405.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.7±3.0 kJ/mol
Flash Point: 181.5±16.5 °C
Index of Refraction: 1.560
Molar Refractivity: 84.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.47
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 24.25
ACD/KOC (pH 5.5): 121.93
ACD/LogD (pH 7.4): 4.02
ACD/BCF (pH 7.4): 611.72
ACD/KOC (pH 7.4): 3075.49
Polar Surface Area: 6 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 262.4±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.19E-006  (Modified Grain method)
    Subcooled liquid VP: 4.9E-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):  13.39
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  116.21 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.82E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.113E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -5.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.474
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2630
   Biowin2 (Non-Linear Model)     :   0.0090
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0171  (months      )
   Biowin4 (Primary Survey Model) :   2.8131  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0246
   Biowin6 (MITI Non-Linear Model):   0.0154
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9888
 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):  0.00653 Pa (4.9E-005 mm Hg)
  Log Koa (Koawin est  ): 10.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000459 
       Octanol/air (Koa) model:  0.00731 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0163 
       Mackay model           :  0.0354 
       Octanol/air (Koa) model:  0.369 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 362.9322 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.219 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    :  2.763E+004
      Log Koc:  4.441 

 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 = 3.033 (BCF = 1080)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  5.82E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.654E+004  hours   (689.4 days)
    Half-Life from Model Lake : 1.806E+005  hours   (7526 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       0.0105          0.467        1000       
   Water     9.85            1.44e+003    1000       
   Soil      68.5            2.88e+003    1000       
   Sediment  21.6            1.3e+004     0          
     Persistence Time: 2.07e+003 hr

Click to predict properties on the Chemicalize site


Advertisement