ChemSpider 2D Image | 2,5-dimethyl-1,4-dipentanoylpiperazine | C16H30N2O2

2,5-dimethyl-1,4-dipentanoylpiperazine

  • Molecular FormulaC16H30N2O2
  • Average mass282.422 Da
  • Monoisotopic mass282.230713 Da
  • ChemSpider ID3402033

More details:

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

1,1'-(2,5-Dimethyl-1,4-piperazindiyl)di(1-pentanon) [German] [ACD/IUPAC Name]
1,1'-(2,5-Dimethyl-1,4-piperazinediyl)di(1-pentanone) [ACD/IUPAC Name]
1,1'-(2,5-Diméthyl-1,4-pipérazinediyl)di(1-pentanone) [French] [ACD/IUPAC Name]
1-Pentanone, 1,1'-(2,5-dimethyl-1,4-piperazinediyl)bis- [ACD/Index Name]
2,5-dimethyl-1,4-dipentanoylpiperazine
1-(2,5-Dimethyl-4-pentanoyl-piperazin-1-yl)-pentan-1-one
1-(2,5-DIMETHYL-4-PENTANOYLPIPERAZIN-1-YL)PENTAN-1-ONE
1,1'-(2,5-dimethylpiperazine-1,4-diyl)dipentan-1-one
MFCD02054768

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 439.7±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.7±3.0 kJ/mol
    Flash Point: 182.3±19.1 °C
    Index of Refraction: 1.472
    Molar Refractivity: 81.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.20
    ACD/LogD (pH 5.5): 3.08
    ACD/BCF (pH 5.5): 128.94
    ACD/KOC (pH 5.5): 1127.80
    ACD/LogD (pH 7.4): 3.08
    ACD/BCF (pH 7.4): 128.94
    ACD/KOC (pH 7.4): 1127.81
    Polar Surface Area: 41 Å2
    Polarizability: 32.2±0.5 10-24cm3
    Surface Tension: 34.0±3.0 dyne/cm
    Molar Volume: 290.1±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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.85E-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):  150.3
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  827.21 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.53E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.199E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -7.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.201
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2502
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0633  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3893  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4877
   Biowin6 (MITI Non-Linear Model):   0.2715
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2586
 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  ): 10.201
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00258 
       Octanol/air (Koa) model:  0.0039 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0852 
       Mackay model           :  0.171 
       Octanol/air (Koa) model:  0.238 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.6380 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.767 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    :  3622
      Log Koc:  3.559 

 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 = 1.116 (BCF = 13.05)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  3.53E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.787E+006  hours   (1.161E+005 days)
    Half-Life from Model Lake : 3.041E+007  hours   (1.267E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       0.00706         3.54         1000       
   Water     19.7            360          1000       
   Soil      80.2            720          1000       
   Sediment  0.111           3.24e+003    0          
     Persistence Time: 734 hr

    Click to predict properties on the Chemicalize site


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