ChemSpider 2D Image | coenzyme Q2 | C19H26O4

coenzyme Q2

  • Molecular FormulaC19H26O4
  • Average mass318.407 Da
  • Monoisotopic mass318.183105 Da
  • ChemSpider ID4444053
  • Double-bond stereo - Double-bond stereo


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Featured data source



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

(E)-2-(3,7-Dimethyl-2,6-octadienyl)-5,6-dimethoxy-3-methyl-2,5-cyclohexadiene-1,4-dione
2-(3,7-dimethyl-2,6-octadienyl)-5,6-dimethoxy-3-methyl- p-Benzoquinone
2,3-Dimethoxy-5-geranyl-6-methyl-1,4-benzoquinone
2,3-Dimethoxy-5-methyl-6-geranyl-1,4-benzoquinone
2,5-Cyclohexadiene-1,4-dione, 2-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-5,6-dimethoxy-3-methyl- [ACD/Index Name]
2-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-5,6-dimethoxy-3-methyl-1,4-benzochinon [German] [ACD/IUPAC Name]
2-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-5,6-dimethoxy-3-methyl-1,4-benzoquinone [ACD/IUPAC Name]
2-[(2E)-3,7-Diméthyl-2,6-octadién-1-yl]-5,6-diméthoxy-3-méthyl-1,4-benzoquinone [French] [ACD/IUPAC Name]
2-[(2E)-3,7-dimethyl-2,6-octadienyl]-5,6-dimethoxy-3-methyl- p-Benzoquinone
2-[(2E)-3,7-Dimethylocta-2,6-dien-1-yl]-5,6-dimethoxy-3-methyl-1,4-benzoquinone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

I7T5V2W47R [DBID]
C00399 [DBID]
C8081_SIGMA [DBID]
EPA Pesticide Chemical Code 079011 [DBID]
UNII:I7T5V2W47R [DBID]
UNII-I7T5V2W47R [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: 465.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.7±3.0 kJ/mol
Flash Point: 203.1±28.8 °C
Index of Refraction: 1.509
Molar Refractivity: 90.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.65
ACD/LogD (pH 5.5): 4.26
ACD/BCF (pH 5.5): 1009.30
ACD/KOC (pH 5.5): 4919.01
ACD/LogD (pH 7.4): 4.26
ACD/BCF (pH 7.4): 1009.30
ACD/KOC (pH 7.4): 4919.01
Polar Surface Area: 53 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 36.6±5.0 dyne/cm
Molar Volume: 301.1±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-007  (Modified Grain method)
    Subcooled liquid VP: 6.48E-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):  1.307
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  116.57 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 :   2.53E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.976E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -6.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.515
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0851
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4332  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3244  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1664
   Biowin6 (MITI Non-Linear Model):   0.0229
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0087
 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):  0.000864 Pa (6.48E-006 mm Hg)
  Log Koa (Koawin est  ): 11.515
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00347 
       Octanol/air (Koa) model:  0.0804 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.111 
       Mackay model           :  0.217 
       Octanol/air (Koa) model:  0.865 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.2274 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.611 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   103.893753 E-17 cm3/molecule-sec
      Half-Life =     0.011 Days (at 7E11 mol/cm3)
      Half-Life =     15.884 Min
   Fraction sorbed to airborne particulates (phi): 0.164 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.79
      Log Koc:  1.140 

 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 = 2.784 (BCF = 608.7)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.129E+005  hours   (1.721E+004 days)
    Half-Life from Model Lake : 4.505E+006  hours   (1.877E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       0.00608         0.218        1000       
   Water     13.5            900          1000       
   Soil      75.6            1.8e+003     1000       
   Sediment  10.9            8.1e+003     0          
     Persistence Time: 1.36e+003 hr




                    

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