ChemSpider 2D Image | 1-(2,5-Dimethylphenyl)-4-(3-phenylpropyl)piperazine | C21H28N2

1-(2,5-Dimethylphenyl)-4-(3-phenylpropyl)piperazine

  • Molecular FormulaC21H28N2
  • Average mass308.460 Da
  • Monoisotopic mass308.225250 Da
  • ChemSpider ID1151280

More details:






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

1-(2,5-Dimethylphenyl)-4-(3-phenylpropyl)piperazin [German] [ACD/IUPAC Name]
1-(2,5-Dimethylphenyl)-4-(3-phenylpropyl)piperazine [ACD/IUPAC Name]
1-(2,5-Diméthylphényl)-4-(3-phénylpropyl)pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-(2,5-dimethylphenyl)-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: 461.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.2±3.0 kJ/mol
Flash Point: 208.5±16.5 °C
Index of Refraction: 1.568
Molar Refractivity: 98.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.23
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 33.57
ACD/KOC (pH 5.5): 104.61
ACD/LogD (pH 7.4): 4.65
ACD/BCF (pH 7.4): 1535.24
ACD/KOC (pH 7.4): 4783.77
Polar Surface Area: 6 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 300.1±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) =  5.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-007  (Modified Grain method)
    Subcooled liquid VP: 4.55E-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):  2.072
       log Kow used: 5.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5808 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.31E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.839E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.54  (KowWin est)
  Log Kaw used:  -6.754  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.294
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4823
   Biowin2 (Non-Linear Model)     :   0.0922
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8054  (months      )
   Biowin4 (Primary Survey Model) :   2.6260  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1045
   Biowin6 (MITI Non-Linear Model):   0.0081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1523
 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):  0.000607 Pa (4.55E-006 mm Hg)
  Log Koa (Koawin est  ): 12.294
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00495 
       Octanol/air (Koa) model:  0.483 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.152 
       Mackay model           :  0.283 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 322.2540 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.898 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.218 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.554E+005
      Log Koc:  5.191 

 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 = 3.566 (BCF = 3680)
       log Kow used: 5.54 (estimated)

 Volatilization from Water:
    Henry LC:  4.31E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.386E+005  hours   (9941 days)
    Half-Life from Model Lake : 2.603E+006  hours   (1.085E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              88.76  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.02  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       0.00712         0.797        1000       
   Water     4.62            1.44e+003    1000       
   Soil      52.6            2.88e+003    1000       
   Sediment  42.7            1.3e+004     0          
     Persistence Time: 3.46e+003 hr




                    

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