ChemSpider 2D Image | 1-(2,5-Dimethylphenyl)-4-(4-phenylcyclohexyl)piperazine | C24H32N2

1-(2,5-Dimethylphenyl)-4-(4-phenylcyclohexyl)piperazine

  • Molecular FormulaC24H32N2
  • Average mass348.524 Da
  • Monoisotopic mass348.256561 Da
  • ChemSpider ID1152842

More details:

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

1-(2,5-Dimethylphenyl)-4-(4-phenylcyclohexyl)piperazin [German] [ACD/IUPAC Name]
1-(2,5-Dimethylphenyl)-4-(4-phenylcyclohexyl)piperazine [ACD/IUPAC Name]
1-(2,5-Diméthylphényl)-4-(4-phénylcyclohexyl)pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-(2,5-dimethylphenyl)-4-(4-phenylcyclohexyl)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 496.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.4±3.0 kJ/mol
Flash Point: 224.2±16.5 °C
Index of Refraction: 1.581
Molar Refractivity: 109.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.13
ACD/LogD (pH 5.5): 3.76
ACD/BCF (pH 5.5): 144.18
ACD/KOC (pH 5.5): 340.58
ACD/LogD (pH 7.4): 5.34
ACD/BCF (pH 7.4): 5541.33
ACD/KOC (pH 7.4): 13089.85
Polar Surface Area: 6 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 329.6±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) =  6.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-008  (Modified Grain method)
    Subcooled liquid VP: 5.72E-007 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):  0.1099
       log Kow used: 6.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.68815 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.44E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.383E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.75  (KowWin est)
  Log Kaw used:  -6.741  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.491
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4632
   Biowin2 (Non-Linear Model)     :   0.0544
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7168  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5682  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1852
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6045
 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):  7.63E-005 Pa (5.72E-007 mm Hg)
  Log Koa (Koawin est  ): 13.491
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0393 
       Octanol/air (Koa) model:  7.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.587 
       Mackay model           :  0.759 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 344.8911 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.329 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.673 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.915E+005
      Log Koc:  5.282 

 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 = 4.501 (BCF = 3.166e+004)
       log Kow used: 6.75 (estimated)

 Volatilization from Water:
    Henry LC:  4.44E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.462E+005  hours   (1.026E+004 days)
    Half-Life from Model Lake : 2.686E+006  hours   (1.119E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.70  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.92  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       0.00264         0.744        1000       
   Water     0.874           4.32e+003    1000       
   Soil      44              8.64e+003    1000       
   Sediment  55.1            3.89e+004    0          
     Persistence Time: 1.1e+004 hr

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