ChemSpider 2D Image | 1-(4-Methyl-1-piperazinyl)-10-undecen-1-one | C16H30N2O

1-(4-Methyl-1-piperazinyl)-10-undecen-1-one

  • Molecular FormulaC16H30N2O
  • Average mass266.422 Da
  • Monoisotopic mass266.235809 Da
  • ChemSpider ID244084

More details:

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

1-(4-Methyl-1-piperazinyl)-10-undecen-1-on [German] [ACD/IUPAC Name]
1-(4-Methyl-1-piperazinyl)-10-undecen-1-one [ACD/IUPAC Name]
1-(4-Méthyl-1-pipérazinyl)-10-undécén-1-one [French] [ACD/IUPAC Name]
10-Undecen-1-one, 1-(4-methyl-1-piperazinyl)- [ACD/Index Name]
1-(4-METHYLPIPERAZIN-1-YL)UNDEC-10-EN-1-ONE
59630-99-8 [RN]
60091-03-4 [RN]

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

NSC126151 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 393.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.3±3.0 kJ/mol
Flash Point: 153.1±20.2 °C
Index of Refraction: 1.483
Molar Refractivity: 80.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 18.30
ACD/KOC (pH 5.5): 116.13
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 315.07
ACD/KOC (pH 7.4): 1999.13
Polar Surface Area: 24 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 34.8±3.0 dyne/cm
Molar Volume: 283.5±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.48E-006  (Modified Grain method)
    Subcooled liquid VP: 6.17E-005 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):  24.7
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  377.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.197E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -8.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.595
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6256
   Biowin2 (Non-Linear Model)     :   0.4240
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3014  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3808  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4545
   Biowin6 (MITI Non-Linear Model):   0.3469
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3789
 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):  0.00823 Pa (6.17E-005 mm Hg)
  Log Koa (Koawin est  ): 11.595
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000365 
       Octanol/air (Koa) model:  0.0966 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.013 
       Mackay model           :  0.0283 
       Octanol/air (Koa) model:  0.885 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.9092 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.839 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0207 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.266E+004
      Log Koc:  4.102 

 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 = 1.905 (BCF = 80.38)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.414E+006  hours   (2.672E+005 days)
    Half-Life from Model Lake : 6.997E+007  hours   (2.915E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       0.00111         1.56         1000       
   Water     11.9            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.65            8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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