ChemSpider 2D Image | (4E,8E,12E)-5,9,13,17-Tetramethyl-1-(4-methyl-1-piperazinyl)-4,8,12,16-octadecatetraen-1-one | C27H46N2O

(4E,8E,12E)-5,9,13,17-Tetramethyl-1-(4-methyl-1-piperazinyl)-4,8,12,16-octadecatetraen-1-one

  • Molecular FormulaC27H46N2O
  • Average mass414.667 Da
  • Monoisotopic mass414.361023 Da
  • ChemSpider ID4947020

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E,8E,12E)-5,9,13,17-Tetramethyl-1-(4-methyl-1-piperazinyl)-4,8,12,16-octadecatetraen-1-on [German] [ACD/IUPAC Name]
(4E,8E,12E)-5,9,13,17-Tetramethyl-1-(4-methyl-1-piperazinyl)-4,8,12,16-octadecatetraen-1-one [ACD/IUPAC Name]
(4E,8E,12E)-5,9,13,17-Tétraméthyl-1-(4-méthyl-1-pipérazinyl)-4,8,12,16-octadécatétraén-1-one [French] [ACD/IUPAC Name]
4,8,12,16-Octadecatetraen-1-one, 5,9,13,17-tetramethyl-1-(4-methyl-1-piperazinyl)-, (4E,8E,12E)- [ACD/Index Name]
90053-70-6 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 536.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.3±3.0 kJ/mol
Flash Point: 192.5±22.5 °C
Index of Refraction: 1.506
Molar Refractivity: 131.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 8.07
ACD/LogD (pH 5.5): 5.93
ACD/BCF (pH 5.5): 9156.30
ACD/KOC (pH 5.5): 10020.74
ACD/LogD (pH 7.4): 7.16
ACD/BCF (pH 7.4): 153796.31
ACD/KOC (pH 7.4): 168316.13
Polar Surface Area: 24 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 34.5±3.0 dyne/cm
Molar Volume: 443.6±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) =  8.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.74E-010  (Modified Grain method)
    Subcooled liquid VP: 3.89E-008 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):  0.000208
       log Kow used: 8.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12275 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.26E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.506E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.29  (KowWin est)
  Log Kaw used:  -6.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.957
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5550
   Biowin2 (Non-Linear Model)     :   0.0823
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9738  (months      )
   Biowin4 (Primary Survey Model) :   3.1669  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0217
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8503
 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):  5.19E-006 Pa (3.89E-008 mm Hg)
  Log Koa (Koawin est  ): 14.957
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.578 
       Octanol/air (Koa) model:  222 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.954 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 472.7303 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.291 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   172.000000 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =      9.594 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.036E+006
      Log Koc:  6.781 

 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 = 1.547 (BCF = 35.27)
       log Kow used: 8.29 (estimated)

 Volatilization from Water:
    Henry LC:  5.26E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.267E+005  hours   (9444 days)
    Half-Life from Model Lake : 2.473E+006  hours   (1.03E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00126         0.124        1000       
   Water     1.4             1.44e+003    1000       
   Soil      29.8            2.88e+003    1000       
   Sediment  68.8            1.3e+004     0          
     Persistence Time: 4.68e+003 hr

Click to predict properties on the Chemicalize site


Advertisement