ChemSpider 2D Image | 1-(4-Isopropylphenyl)piperazine | C13H20N2

1-(4-Isopropylphenyl)piperazine

  • Molecular FormulaC13H20N2
  • Average mass204.311 Da
  • Monoisotopic mass204.162643 Da
  • ChemSpider ID2040254

More details:

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

1-(4-Isopropylphenyl)piperazin [German] [ACD/IUPAC Name]
1-(4-Isopropylphenyl)piperazine [ACD/IUPAC Name]
1-(4-Isopropylphényl)pipérazine [French] [ACD/IUPAC Name]
1-[4-(propan-2-yl)phenyl]piperazine
1174307-78-8 [RN]
Piperazine, 1-[4-(1-methylethyl)phenyl]- [ACD/Index Name]
1-(4-isopropyl-phenyl)piperazine
1-(4-iso-Propyl-phenyl)-piperazine
1-(4-Isopropyl-phenyl)-piperazine
1-(4-propan-2-ylphenyl)piperazine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 335.6±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.9±3.0 kJ/mol
    Flash Point: 143.3±15.5 °C
    Index of Refraction: 1.528
    Molar Refractivity: 64.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.45
    ACD/LogD (pH 5.5): -0.36
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.18
    ACD/BCF (pH 7.4): 2.25
    ACD/KOC (pH 7.4): 26.40
    Polar Surface Area: 15 Å2
    Polarizability: 25.4±0.5 10-24cm3
    Surface Tension: 35.0±3.0 dyne/cm
    Molar Volume: 207.8±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000249  (Modified Grain method)
    Subcooled liquid VP: 0.00117 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):  1161
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11281 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.766E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -6.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.046
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6535
   Biowin2 (Non-Linear Model)     :   0.3945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4424  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2397  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1556
   Biowin6 (MITI Non-Linear Model):   0.0590
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1638
 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):  0.156 Pa (0.00117 mm Hg)
  Log Koa (Koawin est  ): 9.046
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E-005 
       Octanol/air (Koa) model:  0.000273 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000694 
       Mackay model           :  0.00154 
       Octanol/air (Koa) model:  0.0214 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 284.3706 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.081 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00112 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1643
      Log Koc:  3.216 

 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 = 1.610 (BCF = 40.75)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.804E+004  hours   (1585 days)
    Half-Life from Model Lake : 4.151E+005  hours   (1.73E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       0.0337          0.903        1000       
   Water     18.3            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  0.416           8.1e+003     0          
     Persistence Time: 1.11e+003 hr

    Click to predict properties on the Chemicalize site


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