ChemSpider 2D Image | 1,4-di-tert-butylpiperazine | C12H26N2

1,4-di-tert-butylpiperazine

  • Molecular FormulaC12H26N2
  • Average mass198.348 Da
  • Monoisotopic mass198.209595 Da
  • ChemSpider ID3516907

More details:

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

1,4-Bis(2-methyl-2-propanyl)piperazin [German] [ACD/IUPAC Name]
1,4-Bis(2-methyl-2-propanyl)piperazine [ACD/IUPAC Name]
1,4-Bis(2-méthyl-2-propanyl)pipérazine [French] [ACD/IUPAC Name]
1,4-di-tert-butylpiperazine
Piperazine, 1,4-bis(1,1-dimethylethyl)- [ACD/Index Name]
"1,4-DI-TERT-BUTYLPIPERAZINE"
1,4-ditert-butylpiperazine
1,4-ditert-butylpyrazine
10125-77-6 [RN]
AC1N81C1
More...

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 244.8±8.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.2±3.0 kJ/mol
    Flash Point: 92.0±6.3 °C
    Index of Refraction: 1.473
    Molar Refractivity: 62.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.85
    ACD/LogD (pH 5.5): -0.47
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.13
    ACD/BCF (pH 7.4): 2.13
    ACD/KOC (pH 7.4): 26.48
    Polar Surface Area: 6 Å2
    Polarizability: 24.6±0.5 10-24cm3
    Surface Tension: 32.1±3.0 dyne/cm
    Molar Volume: 221.1±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) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  226.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0623  (Modified Grain method)
    Subcooled liquid VP: 0.0889 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):  2.636e+004
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1739e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.80E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.168E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -5.625  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.075
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1253
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8270  (months      )
   Biowin4 (Primary Survey Model) :   2.6787  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1690
   Biowin6 (MITI Non-Linear Model):   0.0466
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9396
 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):  11.9 Pa (0.0889 mm Hg)
  Log Koa (Koawin est  ): 7.075
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.53E-007 
       Octanol/air (Koa) model:  2.92E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.14E-006 
       Mackay model           :  2.02E-005 
       Octanol/air (Koa) model:  0.000233 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 175.7398 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.730 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.47E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1515
      Log Koc:  3.180 

 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 = 0.415 (BCF = 2.599)
       log Kow used: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  5.8E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.422E+004  hours   (592.4 days)
    Half-Life from Model Lake : 1.552E+005  hours   (6468 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.0772          1.46         1000       
   Water     42.7            1.44e+003    1000       
   Soil      57.2            2.88e+003    1000       
   Sediment  0.107           1.3e+004     0          
     Persistence Time: 875 hr

    Click to predict properties on the Chemicalize site


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