ChemSpider 2D Image | 1-Phenyl-4-(2-phenylethyl)piperazine | C18H22N2

1-Phenyl-4-(2-phenylethyl)piperazine

  • Molecular FormulaC18H22N2
  • Average mass266.381 Da
  • Monoisotopic mass266.178314 Da
  • ChemSpider ID107615

More details:






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

1-Phenyl-4-(2-phenylethyl)piperazin [German] [ACD/IUPAC Name]
1-Phenyl-4-(2-phenylethyl)piperazine [ACD/IUPAC Name]
1-Phényl-4-(2-phényléthyl)pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-phenyl-4-(2-phenylethyl)- [ACD/Index Name]
1033-68-7 [RN]
1-Phenethyl-4-phenylpiperazine
1-Phenethyl-4-phenyl-piperazine
4-23-00-00063 [Beilstein]
Piperazine, 1-phenethyl-4-phenyl-
PIPERAZINE,1-PHENYL-4-(2-PHENYLETHYL)-

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

BRN 0237359 [DBID]
NCIOpen2_009353 [DBID]
NSC87027 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 397.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.7±3.0 kJ/mol
Flash Point: 177.5±13.8 °C
Index of Refraction: 1.582
Molar Refractivity: 83.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 9.52
ACD/KOC (pH 5.5): 56.59
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 298.05
ACD/KOC (pH 7.4): 1772.64
Polar Surface Area: 6 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 251.0±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-006  (Modified Grain method)
    Subcooled liquid VP: 3.17E-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):  126.9
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  119.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.629E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -6.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.694
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5211
   Biowin2 (Non-Linear Model)     :   0.2603
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0701  (months      )
   Biowin4 (Primary Survey Model) :   2.8287  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0952
   Biowin6 (MITI Non-Linear Model):   0.0122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4074
 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):  0.00423 Pa (3.17E-005 mm Hg)
  Log Koa (Koawin est  ): 10.694
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00071 
       Octanol/air (Koa) model:  0.0121 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.025 
       Mackay model           :  0.0537 
       Octanol/air (Koa) model:  0.493 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 271.9688 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.316 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0394 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.147E+004
      Log Koc:  4.498 

 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 = 2.173 (BCF = 149.1)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.592E+005  hours   (1.497E+004 days)
    Half-Life from Model Lake : 3.919E+006  hours   (1.633E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       0.00881         0.944        1000       
   Water     10.5            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  1.61            1.3e+004     0          
     Persistence Time: 2.31e+003 hr




                    

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