ChemSpider 2D Image | 1-Benzyl-4-(3-phenylpropyl)piperazine | C20H26N2

1-Benzyl-4-(3-phenylpropyl)piperazine

  • Molecular FormulaC20H26N2
  • Average mass294.434 Da
  • Monoisotopic mass294.209595 Da
  • ChemSpider ID2122182

More details:






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

1-Benzyl-4-(3-phenylpropyl)piperazin [German] [ACD/IUPAC Name]
1-Benzyl-4-(3-phenylpropyl)piperazine [ACD/IUPAC Name]
1-Benzyl-4-(3-phénylpropyl)pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-(phenylmethyl)-4-(3-phenylpropyl)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 425.2±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.0±3.0 kJ/mol
Flash Point: 190.6±13.2 °C
Index of Refraction: 1.576
Molar Refractivity: 93.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 4.39
ACD/KOC (pH 5.5): 25.16
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 204.50
ACD/KOC (pH 7.4): 1171.42
Polar Surface Area: 6 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 281.7±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.22E-007  (Modified Grain method)
    Subcooled liquid VP: 8.73E-006 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):  49.58
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.563 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.079E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -8.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5077
   Biowin2 (Non-Linear Model)     :   0.1911
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0081  (months      )
   Biowin4 (Primary Survey Model) :   2.7882  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1850
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3888
 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):  0.00116 Pa (8.73E-006 mm Hg)
  Log Koa (Koawin est  ): 12.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00258 
       Octanol/air (Koa) model:  0.515 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0852 
       Mackay model           :  0.171 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.3583 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.622 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.128 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.714E+005
      Log Koc:  5.673 

 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 = 2.396 (BCF = 249.1)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.235E+006  hours   (3.431E+005 days)
    Half-Life from Model Lake : 8.983E+007  hours   (3.743E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       0.000619        1.24         1000       
   Water     8.55            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  2.69            1.3e+004     0          
     Persistence Time: 2.89e+003 hr




                    

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