ChemSpider 2D Image | Cornudentanone | C22H34O5

Cornudentanone

  • Molecular FormulaC22H34O5
  • Average mass378.502 Da
  • Monoisotopic mass378.240631 Da
  • ChemSpider ID391081

More details:

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

1-(5-Methoxy-3,6-dioxo-1,4-cyclohexadien-1-yl)-2-tridecanyl acetate [ACD/IUPAC Name]
1-(5-Methoxy-3,6-dioxo-1,4-cyclohexadien-1-yl)-2-tridecanyl-acetat [German] [ACD/IUPAC Name]
2,5-Cyclohexadiene-1,4-dione, 2-[2-(acetyloxy)tridecyl]-6-methoxy- [ACD/Index Name]
Acétate de 1-(5-méthoxy-3,6-dioxo-1,4-cyclohexadién-1-yl)-2-tridécanyle [French] [ACD/IUPAC Name]
Cornudentanone
1-[(5-methoxy-3,6-dioxo-cyclohexa-1,4-dien-1-yl)methyl]dodecyl acetate
110979-06-1 [RN]
AC1L9DBE

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

C10320 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 489.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.5±3.0 kJ/mol
Flash Point: 209.3±28.8 °C
Index of Refraction: 1.494
Molar Refractivity: 105.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 6.61
ACD/LogD (pH 5.5): 6.67
ACD/BCF (pH 5.5): 68600.32
ACD/KOC (pH 5.5): 100791.23
ACD/LogD (pH 7.4): 6.67
ACD/BCF (pH 7.4): 68600.32
ACD/KOC (pH 7.4): 100791.23
Polar Surface Area: 70 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 39.3±5.0 dyne/cm
Molar Volume: 361.0±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) =  5.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.92E-009  (Modified Grain method)
    Subcooled liquid VP: 2.22E-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):  0.03478
       log Kow used: 5.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10974 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.97E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.045E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.95  (KowWin est)
  Log Kaw used:  -8.436  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.386
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5163
   Biowin2 (Non-Linear Model)     :   0.3147
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7476  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7455  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6733
   Biowin6 (MITI Non-Linear Model):   0.5852
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6166
 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):  2.96E-005 Pa (2.22E-007 mm Hg)
  Log Koa (Koawin est  ): 14.386
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.101 
       Octanol/air (Koa) model:  59.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.785 
       Mackay model           :  0.89 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.2342 E-12 cm3/molecule-sec
      Half-Life =     0.236 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.837 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.012500 E-17 cm3/molecule-sec
      Half-Life =     0.569 Days (at 7E11 mol/cm3)
      Half-Life =     13.667 Hrs
   Fraction sorbed to airborne particulates (phi): 0.838 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  283.5
      Log Koc:  2.453 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.082E-002  L/mol-sec
  Kb Half-Life at pH 8:      88.325  days   
  Kb Half-Life at pH 7:       2.418  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.878 (BCF = 754.8)
       log Kow used: 5.95 (estimated)

 Volatilization from Water:
    Henry LC:  8.97E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.27E+007  hours   (5.291E+005 days)
    Half-Life from Model Lake : 1.385E+008  hours   (5.772E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              91.93  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.16  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       0.00212         4.01         1000       
   Water     3.46            900          1000       
   Soil      49.1            1.8e+003     1000       
   Sediment  47.4            8.1e+003     0          
     Persistence Time: 3.29e+003 hr

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