ChemSpider 2D Image | 1,4-Bis(1-phenylisopropyl)piperazine | C22H30N2

1,4-Bis(1-phenylisopropyl)piperazine

  • Molecular FormulaC22H30N2
  • Average mass322.487 Da
  • Monoisotopic mass322.240906 Da
  • ChemSpider ID2283077

More details:

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

1,4-Bis(1-phenylisopropyl)piperazine
1,4-Bis(2-phenyl-2-propanyl)piperazin [German] [ACD/IUPAC Name]
1,4-Bis(2-phenyl-2-propanyl)piperazine [ACD/IUPAC Name]
1,4-Bis(2-phényl-2-propanyl)pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1,4-bis(1-methyl-1-phenylethyl)- [ACD/Index Name]
13754-23-9 [RN]
13838-14-7 [RN]
Diphenazine
Quietidine

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 412.7±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.5±3.0 kJ/mol
Flash Point: 181.6±12.4 °C
Index of Refraction: 1.563
Molar Refractivity: 101.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.85
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 8.69
ACD/KOC (pH 5.5): 44.93
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 362.45
ACD/KOC (pH 7.4): 1873.82
Polar Surface Area: 6 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 41.4±3.0 dyne/cm
Molar Volume: 312.9±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.52E-007  (Modified Grain method)
    Subcooled liquid VP: 8.72E-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):  44.69
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.529 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.292E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -8.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.936
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0718
   Biowin2 (Non-Linear Model)     :   0.0028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5967  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5094  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1190
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2984
 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 (8.72E-006 mm Hg)
  Log Koa (Koawin est  ): 11.936
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00258 
       Octanol/air (Koa) model:  0.212 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0853 
       Mackay model           :  0.171 
       Octanol/air (Koa) model:  0.944 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 183.9967 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.698 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    :  8.929E+005
      Log Koc:  5.951 

 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 = 2.289 (BCF = 194.3)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.89E+006  hours   (2.038E+005 days)
    Half-Life from Model Lake : 5.335E+007  hours   (2.223E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       0.000396        1.4          1000       
   Water     4.25            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  1.32            3.89e+004    0          
     Persistence Time: 7.84e+003 hr

Click to predict properties on the Chemicalize site


Advertisement