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ChemSpider 2D Image | 1-(4-Ethylbenzyl)-4-(4-methylcyclohexyl)piperazine | C20H32N2

1-(4-Ethylbenzyl)-4-(4-methylcyclohexyl)piperazine

  • Molecular FormulaC20H32N2
  • Average mass300.482 Da
  • Monoisotopic mass300.256561 Da
  • ChemSpider ID1123698

More details:






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

1-(4-Ethylbenzyl)-4-(4-methylcyclohexyl)piperazin [German] [ACD/IUPAC Name]
1-(4-Ethylbenzyl)-4-(4-methylcyclohexyl)piperazine [ACD/IUPAC Name]
1-(4-Éthylbenzyl)-4-(4-méthylcyclohexyl)pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[(4-ethylphenyl)methyl]-4-(4-methylcyclohexyl)- [ACD/Index Name]
1-(4-Ethyl-benzyl)-4-(4-methyl-cyclohexyl)-piperazine
1-[(4-ethylphenyl)methyl]-4-(4-methylcyclohexyl)piperazine
461417-15-2 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 403.2±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.4±3.0 kJ/mol
Flash Point: 177.7±12.4 °C
Index of Refraction: 1.545
Molar Refractivity: 94.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.47
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 11.84
ACD/KOC (pH 5.5): 45.02
ACD/LogD (pH 7.4): 4.15
ACD/BCF (pH 7.4): 599.79
ACD/KOC (pH 7.4): 2279.96
Polar Surface Area: 6 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 299.8±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) =  5.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-006  (Modified Grain method)
    Subcooled liquid VP: 1.78E-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):  5.967
       log Kow used: 5.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64.867 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.03E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.355E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.06  (KowWin est)
  Log Kaw used:  -6.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.967
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2486
   Biowin2 (Non-Linear Model)     :   0.0059
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9507  (months      )
   Biowin4 (Primary Survey Model) :   2.7697  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2465
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8648
 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):  0.00237 Pa (1.78E-005 mm Hg)
  Log Koa (Koawin est  ): 11.967
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00126 
       Octanol/air (Koa) model:  0.228 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0437 
       Mackay model           :  0.0918 
       Octanol/air (Koa) model:  0.948 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 226.4767 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.567 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0678 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.796E+004
      Log Koc:  4.892 

 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 = 3.194 (BCF = 1562)
       log Kow used: 5.06 (estimated)

 Volatilization from Water:
    Henry LC:  3.03E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.35E+005  hours   (1.396E+004 days)
    Half-Life from Model Lake : 3.654E+006  hours   (1.523E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              79.52  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.83  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       0.00803         1.13         1000       
   Water     6.81            1.44e+003    1000       
   Soil      69.5            2.88e+003    1000       
   Sediment  23.7            1.3e+004     0          
     Persistence Time: 2.98e+003 hr




                    

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