ChemSpider 2D Image | . | C14H18O4

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  • Molecular FormulaC14H18O4
  • Average mass250.290 Da
  • Monoisotopic mass250.120514 Da
  • ChemSpider ID4307

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2,3-Dimethoxy-5-methyl-6-(3-methyl-2-buten-1-yl)-1,4-benzochinon [German] [ACD/IUPAC Name]
2,3-Dimethoxy-5-methyl-6-(3-methyl-2-buten-1-yl)-1,4-benzoquinone [ACD/IUPAC Name]
2,3-Diméthoxy-5-méthyl-6-(3-méthyl-2-butén-1-yl)-1,4-benzoquinone [French] [ACD/IUPAC Name]
2,3-Dimethoxy-5-methyl-6-(3-methyl-2-butenyl)-1,4-benzoquinone
2,3-Dimethoxy-5-methyl-6-(3-methylbut-2-en-1-yl)-1,4-benzoquinone
2,5-Cyclohexadiene-1,4-dione, 2,3-dimethoxy-5-methyl-6-(3-methyl-2-buten-1-yl)- [ACD/Index Name]
2,5-Cyclohexadiene-1,4-dione, 2,3-dimethoxy-5-methyl-6-(3-methyl-2-butenyl)-
727-81-1 [RN]
coenzyme Q1
MFCD00274412
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

. [DBID] [ISO] [ACD/IUPAC Name] [RN] [Trade name] [USP] [Wiki] [WLN]
JR17826E4G [DBID]
C7956_SIGMA [DBID]
CHEBI:16389 [DBID]
NSC 268269 [DBID]
NSC268269 [DBID]
UNII:JR17826E4G [DBID]
UNII-JR17826E4G [DBID]
  • Miscellaneous
    • Chemical Class:

      A compound composed of the standard 2,3-dimethoxy-5-methylbenzoquinone nucleus common to ubiquinones; and a side chain of a single isoprenoid unit. ChEBI CHEBI:16389, CHEBI:46234, https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:46234
      Any benzoquinone derived from 2,3-dimethoxy-5-methylbenzoquinone; one of a group of naturally occurring homologues. The redox-active quinoid moiety usually carries a polyprenoid side chain at position 6, the number of isoprenoid units in which is species-specific. Ubiquinones are involved in the control of mitochondrial electron transport, and are also potent anti-oxidants. ChEBI CHEBI:16389, CHEBI:46234

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 389.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.8±3.0 kJ/mol
Flash Point: 172.0±27.9 °C
Index of Refraction: 1.504
Molar Refractivity: 67.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.61
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 25.02
ACD/KOC (pH 5.5): 348.76
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 25.02
ACD/KOC (pH 7.4): 348.76
Polar Surface Area: 53 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 36.3±5.0 dyne/cm
Molar Volume: 226.7±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000144 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):  294.5
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12206 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 :   5.90E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.700E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -7.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.848
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0527
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5837  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4227  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2636
   Biowin6 (MITI Non-Linear Model):   0.0634
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9076
 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):  0.0192 Pa (0.000144 mm Hg)
  Log Koa (Koawin est  ): 9.848
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000156 
       Octanol/air (Koa) model:  0.00173 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00561 
       Mackay model           :  0.0123 
       Octanol/air (Koa) model:  0.122 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.8937 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.062 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    60.893749 E-17 cm3/molecule-sec
      Half-Life =     0.019 Days (at 7E11 mol/cm3)
      Half-Life =     27.100 Min
   Fraction sorbed to airborne particulates (phi): 0.00898 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 1.016 (BCF = 10.37)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  5.9E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.57E+006  hours   (6.542E+004 days)
    Half-Life from Model Lake : 1.713E+007  hours   (7.136E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       0.00418         0.372        1000       
   Water     20.8            900          1000       
   Soil      79.1            1.8e+003     1000       
   Sediment  0.109           8.1e+003     0          
     Persistence Time: 1.33e+003 hr




                    

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