ChemSpider 2D Image | 4-Hydroxy-3,6-dioxo-5-undecyl-1,4-cyclohexadien-1-yl acetate | C19H28O5

4-Hydroxy-3,6-dioxo-5-undecyl-1,4-cyclohexadien-1-yl acetate

  • Molecular FormulaC19H28O5
  • Average mass336.423 Da
  • Monoisotopic mass336.193665 Da
  • ChemSpider ID4164909

More details:

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

2,5-Cyclohexadiene-1,4-dione, 5-(acetyloxy)-2-hydroxy-3-undecyl- [ACD/Index Name]
4-Hydroxy-3,6-dioxo-5-undecyl-1,4-cyclohexadien-1-yl acetate [ACD/IUPAC Name]
4-Hydroxy-3,6-dioxo-5-undecyl-1,4-cyclohexadien-1-yl-acetat [German] [ACD/IUPAC Name]
4-Hydroxy-3,6-dioxo-5-undecylcyclohexa-1,4-dien-1-yl acetate
Acétate de 4-hydroxy-3,6-dioxo-5-undécyl-1,4-cyclohexadién-1-yle [French] [ACD/IUPAC Name]
(4-hydroxy-3,6-dioxo-5-undecylcyclohexa-1,4-dien-1-yl) acetate
650571-86-1 [RN]
a-1,4-dienyl ester
AC1NLLT3
Acetic acid 4-hydroxy-3,6-dioxo-5-undecyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC08382372 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 461.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 83.3±6.0 kJ/mol
    Flash Point: 155.9±22.2 °C
    Index of Refraction: 1.511
    Molar Refractivity: 90.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 6.16
    ACD/LogD (pH 5.5): 2.80
    ACD/BCF (pH 5.5): 17.70
    ACD/KOC (pH 5.5): 46.21
    ACD/LogD (pH 7.4): 2.04
    ACD/BCF (pH 7.4): 3.06
    ACD/KOC (pH 7.4): 7.98
    Polar Surface Area: 81 Å2
    Polarizability: 36.0±0.5 10-24cm3
    Surface Tension: 43.6±5.0 dyne/cm
    Molar Volume: 303.0±5.0 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) =  4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-011  (Modified Grain method)
    Subcooled liquid VP: 1.07E-009 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):  0.4731
       log Kow used: 4.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0064042 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Quinone/Hydroquinone
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.38E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.628E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.92  (KowWin est)
  Log Kaw used:  -6.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.578
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0424
   Biowin2 (Non-Linear Model)     :   0.9875
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0093  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9454  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9528
   Biowin6 (MITI Non-Linear Model):   0.9083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0664
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.43E-007 Pa (1.07E-009 mm Hg)
  Log Koa (Koawin est  ): 11.578
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21 
       Octanol/air (Koa) model:  0.0929 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.881 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.0717 E-12 cm3/molecule-sec
      Half-Life =     0.281 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.371 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.99
      Log Koc:  1.398 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.567E-001  L/mol-sec
  Kb Half-Life at pH 8:      51.178  days   
  Kb Half-Life at pH 7:       1.401  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.086 (BCF = 121.8)
       log Kow used: 4.92 (estimated)

 Volatilization from Water:
    Henry LC:  5.38E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.996E+005  hours   (8317 days)
    Half-Life from Model Lake : 2.178E+006  hours   (9.074E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              75.01  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.35  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       0.308           5.1          1000       
   Water     17.6            360          1000       
   Soil      65.2            720          1000       
   Sediment  16.9            3.24e+003    0          
     Persistence Time: 613 hr

    Click to predict properties on the Chemicalize site


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