ChemSpider 2D Image | Ubiquinone 3 | C24H34O4

Ubiquinone 3

  • Molecular FormulaC24H34O4
  • Average mass386.524 Da
  • Monoisotopic mass386.245697 Da
  • ChemSpider ID4945173

  • Double-bond stereo - Double-bond stereo

More details:

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

2,3-Dimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]-1,4-benzochinon [German] [ACD/IUPAC Name]
2,3-Dimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]-1,4-benzoquinone [ACD/IUPAC Name]
2,3-Diméthoxy-5-méthyl-6-[(2E,6E)-3,7,11-triméthyl-2,6,10-dodécatrién-1-yl]-1,4-benzoquinone [French] [ACD/IUPAC Name]
2,5-Cyclohexadiene-1,4-dione, 2,3-dimethoxy-5-methyl-6-(3,7,11-trimethyl-2,6,10-dodecatrienyl)-, (E,E)-
2,5-Cyclohexadiene-1,4-dione, 2,3-dimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]- [ACD/Index Name]
Ubiquinone 3
1173-76-8 [RN]
1331655-96-9 [RN]
13425-43-9 [RN]
2,3-dimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EPA Pesticide Chemical Code 079011 [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: 526.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.1±3.0 kJ/mol
    Flash Point: 225.3±30.2 °C
    Index of Refraction: 1.513
    Molar Refractivity: 112.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 6.68
    ACD/LogD (pH 5.5): 6.02
    ACD/BCF (pH 5.5): 22266.21
    ACD/KOC (pH 5.5): 45043.36
    ACD/LogD (pH 7.4): 6.02
    ACD/BCF (pH 7.4): 22266.21
    ACD/KOC (pH 7.4): 45043.36
    Polar Surface Area: 53 Å2
    Polarizability: 44.7±0.5 10-24cm3
    Surface Tension: 37.0±5.0 dyne/cm
    Molar Volume: 375.1±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) =  6.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.34E-009  (Modified Grain method)
    Subcooled liquid VP: 2.69E-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):  0.005537
       log Kow used: 6.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0624 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 :   1.08E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.905E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.82  (KowWin est)
  Log Kaw used:  -6.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.175
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1175
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2827  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2261  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0691
   Biowin6 (MITI Non-Linear Model):   0.0081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1098
 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):  3.59E-005 Pa (2.69E-007 mm Hg)
  Log Koa (Koawin est  ): 13.175
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0836 
       Octanol/air (Koa) model:  3.67 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.751 
       Mackay model           :  0.87 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 299.5610 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.708 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   146.893753 E-17 cm3/molecule-sec
      Half-Life =     0.008 Days (at 7E11 mol/cm3)
      Half-Life =     11.234 Min
   Fraction sorbed to airborne particulates (phi): 0.811 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  258.5
      Log Koc:  2.412 

 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 = 4.553 (BCF = 3.572e+004)
       log Kow used: 6.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.066E+005  hours   (4441 days)
    Half-Life from Model Lake : 1.163E+006  hours   (4.845E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.75  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.97  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       0.00244         0.154        1000       
   Water     2.27            900          1000       
   Soil      29.5            1.8e+003     1000       
   Sediment  68.2            8.1e+003     0          
     Persistence Time: 2.97e+003 hr

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