ChemSpider 2D Image | 3,6-Dioxo-2-undecyl-1,4-cyclohexadiene-1,4-diyl diacetate | C21H30O6

3,6-Dioxo-2-undecyl-1,4-cyclohexadiene-1,4-diyl diacetate

  • Molecular FormulaC21H30O6
  • Average mass378.459 Da
  • Monoisotopic mass378.204254 Da
  • ChemSpider ID3836058

More details:

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

2,5-Cyclohexadiene-1,4-dione, 2,5-bis(acetyloxy)-3-undecyl- [ACD/Index Name]
3,6-Dioxo-2-undecyl-1,4-cyclohexadien-1,4-diyl-diacetat [German] [ACD/IUPAC Name]
3,6-Dioxo-2-undecyl-1,4-cyclohexadiene-1,4-diyl diacetate [ACD/IUPAC Name]
3,6-Dioxo-2-undecylcyclohexa-1,4-diene-1,4-diyl diacetate
Diacétate de 3,6-dioxo-2-undécyl-1,4-cyclohexadiène-1,4-diyle [French] [ACD/IUPAC Name]
14287-60-6 [RN]
a-1,4-dienyl ester
Acetic acid 4-acetoxy-3,6-dioxo-5-undecyl-
Acetic acid 4-acetoxy-3,6-dioxo-5-undecyl-cyclohex
Acetic acid 4-acetoxy-3,6-dioxo-5-undecyl-cyclohexa-1,4-dienyl ester
More...

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

ZINC08382369 [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: 490.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 210.8±28.8 °C
Index of Refraction: 1.500
Molar Refractivity: 100.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 6.63
ACD/LogD (pH 5.5): 6.04
ACD/BCF (pH 5.5): 22988.46
ACD/KOC (pH 5.5): 46084.48
ACD/LogD (pH 7.4): 6.04
ACD/BCF (pH 7.4): 22988.46
ACD/KOC (pH 7.4): 46084.48
Polar Surface Area: 87 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 41.8±5.0 dyne/cm
Molar Volume: 341.0±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) =  5.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-008  (Modified Grain method)
    Subcooled liquid VP: 3.56E-007 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):  0.03812
       log Kow used: 5.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25528 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.81E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.607E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.90  (KowWin est)
  Log Kaw used:  -7.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.524
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0378
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8966  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9842  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0107
   Biowin6 (MITI Non-Linear Model):   0.9269
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0259
 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):  4.75E-005 Pa (3.56E-007 mm Hg)
  Log Koa (Koawin est  ): 13.524
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0632 
       Octanol/air (Koa) model:  8.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.695 
       Mackay model           :  0.835 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.9739 E-12 cm3/molecule-sec
      Half-Life =     0.282 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.380 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): 0.765 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  223.5
      Log Koc:  2.349 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.135E-001  L/mol-sec
  Kb Half-Life at pH 8:      25.589  days   
  Kb Half-Life at pH 7:     255.889  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.842 (BCF = 695.1)
       log Kow used: 5.90 (estimated)

 Volatilization from Water:
    Henry LC:  5.81E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.96E+006  hours   (8.169E+004 days)
    Half-Life from Model Lake : 2.139E+007  hours   (8.911E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              91.68  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.91  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       0.0219          5.11         1000       
   Water     6.74            360          1000       
   Soil      50.8            720          1000       
   Sediment  42.5            3.24e+003    0          
     Persistence Time: 1.22e+003 hr

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