ChemSpider 2D Image | 3-(2-(4-Cyclohexyl-1-piperazinyl)-2-phenylethyl)phenol | C24H32N2O

3-(2-(4-Cyclohexyl-1-piperazinyl)-2-phenylethyl)phenol

  • Molecular FormulaC24H32N2O
  • Average mass364.524 Da
  • Monoisotopic mass364.251465 Da
  • ChemSpider ID114774

More details:

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

3-(2-(4-Cyclohexyl-1-piperazinyl)-2-phenylethyl)phenol
3-[2-(4-Cyclohexyl-1-piperazinyl)-2-phenylethyl]phenol [ACD/IUPAC Name]
3-[2-(4-Cyclohexyl-1-piperazinyl)-2-phenylethyl]phenol [German] [ACD/IUPAC Name]
3-[2-(4-Cyclohexyl-1-pipérazinyl)-2-phényléthyl]phénol [French] [ACD/IUPAC Name]
3-[2-(4-Cyclohexylpiperazin-1-yl)-2-phenylethyl]phenol
Phenol, 3-(2-(4-cyclohexyl-1-piperazinyl)-2-phenylethyl)-
Phenol, 3-[2-(4-cyclohexyl-1-piperazinyl)-2-phenylethyl]- [ACD/Index Name]
1-Chhppep
1-cyclohexyl-4-(2-(3-hydroxyphenyl)-1-phenylethyl)piperazine
68770-59-2 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 494.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.1±3.0 kJ/mol
Flash Point: 231.3±26.0 °C
Index of Refraction: 1.606
Molar Refractivity: 111.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 5.16
ACD/KOC (pH 5.5): 24.50
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 261.43
ACD/KOC (pH 7.4): 1241.06
Polar Surface Area: 27 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 50.8±3.0 dyne/cm
Molar Volume: 323.4±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) =  5.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-010  (Modified Grain method)
    Subcooled liquid VP: 1.37E-008 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):  6.484
       log Kow used: 5.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  152.47 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.354E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.25  (KowWin est)
  Log Kaw used:  -12.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.400
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4621
   Biowin2 (Non-Linear Model)     :   0.0346
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8875  (months      )
   Biowin4 (Primary Survey Model) :   2.7219  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2793
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0030
 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):  1.83E-006 Pa (1.37E-008 mm Hg)
  Log Koa (Koawin est  ): 17.400
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64 
       Octanol/air (Koa) model:  6.17E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 320.0168 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.065 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.772E+006
      Log Koc:  6.248 

 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 = 3.339 (BCF = 2185)
       log Kow used: 5.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.462E+010  hours   (2.692E+009 days)
    Half-Life from Model Lake : 7.049E+011  hours   (2.937E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              84.19  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.47  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       5.34e-006       0.802        1000       
   Water     5.12            1.44e+003    1000       
   Soil      68.3            2.88e+003    1000       
   Sediment  26.6            1.3e+004     0          
     Persistence Time: 3.85e+003 hr

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