ChemSpider 2D Image | 3,7-Dimethyl-2,6-octadien-1-yl 5-methyl-2-{2-[4-(3-methyl-2-buten-1-yl)-1-piperazinyl]ethyl}-4-hexenoate | C28H48N2O2

3,7-Dimethyl-2,6-octadien-1-yl 5-methyl-2-{2-[4-(3-methyl-2-buten-1-yl)-1-piperazinyl]ethyl}-4-hexenoate

  • Molecular FormulaC28H48N2O2
  • Average mass444.693 Da
  • Monoisotopic mass444.371582 Da
  • ChemSpider ID267022

More details:

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

1-Piperazinebutanoic acid, α,4-bis(3-methyl-2-buten-1-yl)-, 3,7-dimethyl-2,6-octadien-1-yl ester [ACD/Index Name]
3,7-Dimethyl-2,6-octadien-1-yl 5-methyl-2-{2-[4-(3-methyl-2-buten-1-yl)-1-piperazinyl]ethyl}-4-hexenoate [ACD/IUPAC Name]
3,7-Dimethyl-2,6-octadien-1-yl-5-methyl-2-{2-[4-(3-methyl-2-buten-1-yl)-1-piperazinyl]ethyl}-4-hexenoat [German] [ACD/IUPAC Name]
5-Méthyl-2-{2-[4-(3-méthyl-2-butén-1-yl)-1-pipérazinyl]éthyl}-4-hexénoate de 3,7-diméthyl-2,6-octadién-1-yle [French] [ACD/IUPAC Name]

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

NSC184767 [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: 522.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.6±3.0 kJ/mol
Flash Point: 269.9±30.1 °C
Index of Refraction: 1.498
Molar Refractivity: 138.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 7.91
ACD/LogD (pH 5.5): 4.80
ACD/BCF (pH 5.5): 856.52
ACD/KOC (pH 5.5): 1166.07
ACD/LogD (pH 7.4): 6.44
ACD/BCF (pH 7.4): 37359.79
ACD/KOC (pH 7.4): 50861.81
Polar Surface Area: 33 Å2
Polarizability: 54.8±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 471.4±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) =  8.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-009  (Modified Grain method)
    Subcooled liquid VP: 7.07E-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):  0.001399
       log Kow used: 8.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.42167 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.48E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.186E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.28  (KowWin est)
  Log Kaw used:  -6.460  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.740
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2995
   Biowin2 (Non-Linear Model)     :   0.0248
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8470  (months      )
   Biowin4 (Primary Survey Model) :   2.8591  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0350
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4568
 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):  9.43E-006 Pa (7.07E-008 mm Hg)
  Log Koa (Koawin est  ): 14.740
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.318 
       Octanol/air (Koa) model:  135 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.92 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 549.9221 E-12 cm3/molecule-sec
      Half-Life =     0.019 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.004 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): 0.941 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.306E+006
      Log Koc:  6.634 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.011E-003  L/mol-sec
  Kb Half-Life at pH 8:       4.383  years  
  Kb Half-Life at pH 7:      43.832  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.060 (BCF = 1148)
       log Kow used: 8.28 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.456E+005  hours   (6067 days)
    Half-Life from Model Lake : 1.589E+006  hours   (6.619E+004 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       0.00121         0.119        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

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