ChemSpider 2D Image | 2-{4-[(2Z)-2-Chloro-3-phenyl-2-propen-1-yl]-1-cyclohexyl-2-piperazinyl}ethanol | C21H31ClN2O

2-{4-[(2Z)-2-Chloro-3-phenyl-2-propen-1-yl]-1-cyclohexyl-2-piperazinyl}ethanol

  • Molecular FormulaC21H31ClN2O
  • Average mass362.937 Da
  • Monoisotopic mass362.212494 Da
  • ChemSpider ID17319490
  • Double-bond stereo - Double-bond stereo


More details:






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

2-{4-[(2Z)-2-Chlor-3-phenyl-2-propen-1-yl]-1-cyclohexyl-2-piperazinyl}ethanol [German] [ACD/IUPAC Name]
2-{4-[(2Z)-2-Chloro-3-phenyl-2-propen-1-yl]-1-cyclohexyl-2-piperazinyl}ethanol [ACD/IUPAC Name]
2-{4-[(2Z)-2-Chloro-3-phényl-2-propén-1-yl]-1-cyclohexyl-2-pipérazinyl}éthanol [French] [ACD/IUPAC Name]
2-Piperazineethanol, 4-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-1-cyclohexyl- [ACD/Index Name]
2-{4-[(2Z)-2-CHLORO-3-PHENYLPROP-2-EN-1-YL]-1-CYCLOHEXYLPIPERAZIN-2-YL}ETHAN-1-OL
2-{4-[(2Z)-2-CHLORO-3-PHENYLPROP-2-EN-1-YL]-1-CYCLOHEXYLPIPERAZIN-2-YL}ETHANOL

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

Density: 1.1±0.1 g/cm3
Boiling Point: 509.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 262.2±30.1 °C
Index of Refraction: 1.580
Molar Refractivity: 107.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 5.07
ACD/KOC (pH 5.5): 30.48
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 211.78
ACD/KOC (pH 7.4): 1272.87
Polar Surface Area: 27 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 321.4±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.72E-011  (Modified Grain method)
    Subcooled liquid VP: 3.21E-009 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):  11.11
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  741.88 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.25E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.889E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -11.668  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.968
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3397
   Biowin2 (Non-Linear Model)     :   0.0040
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8963  (months      )
   Biowin4 (Primary Survey Model) :   2.7818  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0032
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3312
 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):  4.28E-007 Pa (3.21E-009 mm Hg)
  Log Koa (Koawin est  ): 15.968
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.01 
       Octanol/air (Koa) model:  2.28E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 194.0511 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.661 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.951950 E-17 cm3/molecule-sec
      Half-Life =     0.587 Days (at 7E11 mol/cm3)
      Half-Life =     14.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.51E+004
      Log Koc:  4.179 

 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 = 1.964 (BCF = 92.09)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  5.25E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.125E+010  hours   (8.853E+008 days)
    Half-Life from Model Lake : 2.318E+011  hours   (9.657E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       8.21e-005       1.21         1000       
   Water     8.07            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  4.98            1.3e+004     0          
     Persistence Time: 3e+003 hr




                    

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