ChemSpider 2D Image | 2-Decyl-5,6-diethoxy-3-methyl-1,4-benzoquinone | C21H34O4

2-Decyl-5,6-diethoxy-3-methyl-1,4-benzoquinone

  • Molecular FormulaC21H34O4
  • Average mass350.492 Da
  • Monoisotopic mass350.245697 Da
  • ChemSpider ID169344

More details:

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

2,5-Cyclohexadiene-1,4-dione, 2-decyl-5,6-diethoxy-3-methyl- [ACD/Index Name]
2-Decyl-5,6-diethoxy-3-methyl-1,4-benzochinon [German] [ACD/IUPAC Name]
2-Decyl-5,6-diethoxy-3-methyl-1,4-benzoquinone [ACD/IUPAC Name]
2-Décyl-5,6-diéthoxy-3-méthyl-1,4-benzoquinone [French] [ACD/IUPAC Name]
118687-86-8 [RN]
13908-49-1 [RN]
2,3-di-Eto-dmq
2-DECYL-5,6-DIETHOXY-3-METHYLCYCLOHEXA-2,5-DIENE-1,4-DIONE
6-decyl-2,3-diethoxy-5-methyl-1,4-benzoquinone

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

Density: 1.0±0.1 g/cm3
Boiling Point: 477.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.2±3.0 kJ/mol
Flash Point: 205.4±28.8 °C
Index of Refraction: 1.487
Molar Refractivity: 99.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 6.56
ACD/LogD (pH 5.5): 6.34
ACD/BCF (pH 5.5): 38808.79
ACD/KOC (pH 5.5): 67040.88
ACD/LogD (pH 7.4): 6.34
ACD/BCF (pH 7.4): 38808.79
ACD/KOC (pH 7.4): 67040.88
Polar Surface Area: 53 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 36.5±5.0 dyne/cm
Molar Volume: 347.1±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) =  5.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.3E-008  (Modified Grain method)
    Subcooled liquid VP: 1.93E-006 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):  0.06524
       log Kow used: 5.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.81863 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.13E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.747E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.83  (KowWin est)
  Log Kaw used:  -6.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.603
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0081
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6606  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5472  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4530
   Biowin6 (MITI Non-Linear Model):   0.2078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8123
 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):  0.000257 Pa (1.93E-006 mm Hg)
  Log Koa (Koawin est  ): 12.603
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0117 
       Octanol/air (Koa) model:  0.984 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.296 
       Mackay model           :  0.483 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.8316 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.299 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    17.893749 E-17 cm3/molecule-sec
      Half-Life =     0.064 Days (at 7E11 mol/cm3)
      Half-Life =      1.537 Hrs
   Fraction sorbed to airborne particulates (phi): 0.389 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  63.75
      Log Koc:  1.804 

 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 = 2.785 (BCF = 609.9)
       log Kow used: 5.82 (estimated)

 Volatilization from Water:
    Henry LC:  4.13E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.654E+005  hours   (1.106E+004 days)
    Half-Life from Model Lake : 2.895E+006  hours   (1.206E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              91.27  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.51  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       0.0126          1.15         1000       
   Water     4.45            900          1000       
   Soil      44.7            1.8e+003     1000       
   Sediment  50.8            8.1e+003     0          
     Persistence Time: 2.62e+003 hr

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