ChemSpider 2D Image | 1-(3-Chlorophenyl)-4-(2-phenylethyl)piperazine | C18H21ClN2

1-(3-Chlorophenyl)-4-(2-phenylethyl)piperazine

  • Molecular FormulaC18H21ClN2
  • Average mass300.826 Da
  • Monoisotopic mass300.139313 Da
  • ChemSpider ID2121938

More details:






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

1-(3-Chlorophenyl)-4-(2-phenylethyl)piperazine [ACD/IUPAC Name]
1-(3-Chlorophényl)-4-(2-phényléthyl)pipérazine [French] [ACD/IUPAC Name]
1-(3-Chlorphenyl)-4-(2-phenylethyl)piperazin [German] [ACD/IUPAC Name]
Piperazine, 1-(3-chlorophenyl)-4-(2-phenylethyl)- [ACD/Index Name]
1-(3-Chloro-phenyl)-4-phenethyl-piperazine
1-(3-CHLOROPHENYL)-4-PHENETHYLPIPERAZINE

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

Density: 1.1±0.1 g/cm3
Boiling Point: 434.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 216.8±28.7 °C
Index of Refraction: 1.590
Molar Refractivity: 88.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.71
ACD/LogD (pH 5.5): 2.92
ACD/BCF (pH 5.5): 39.70
ACD/KOC (pH 5.5): 168.19
ACD/LogD (pH 7.4): 4.35
ACD/BCF (pH 7.4): 1081.03
ACD/KOC (pH 7.4): 4579.94
Polar Surface Area: 6 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 263.0±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.4E-007  (Modified Grain method)
    Subcooled liquid VP: 1.12E-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):  22.65
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.475 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.118E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -7.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.474
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1941
   Biowin2 (Non-Linear Model)     :   0.0047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7653  (months      )
   Biowin4 (Primary Survey Model) :   2.6087  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1997
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9324
 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):  0.00149 Pa (1.12E-005 mm Hg)
  Log Koa (Koawin est  ): 11.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00201 
       Octanol/air (Koa) model:  0.0731 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0677 
       Mackay model           :  0.138 
       Octanol/air (Koa) model:  0.854 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 228.5096 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.562 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.103 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.096E+004
      Log Koc:  4.707 

 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 = 2.670 (BCF = 467.4)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.155E+005  hours   (2.148E+004 days)
    Half-Life from Model Lake : 5.624E+006  hours   (2.343E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       0.00726         1.12         1000       
   Water     8.99            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  6.71            1.3e+004     0          
     Persistence Time: 2.59e+003 hr




                    

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