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ChemSpider 2D Image | 2-(12-Hydroxydodecyl)-5,6-dimethoxy-3-methyl-1,4-benzoquinone | C21H34O5

2-(12-Hydroxydodecyl)-5,6-dimethoxy-3-methyl-1,4-benzoquinone

  • Molecular FormulaC21H34O5
  • Average mass366.492 Da
  • Monoisotopic mass366.240631 Da
  • ChemSpider ID14944546

More details:

Date of deprecation: 13:33, Feb 22, 2024
Reason for deprecation: Deprecate record: Testing Bad record 2

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-(12-Hydroxydodecyl)-5,6-dimethoxy-3-methyl-1,4-benzochinon [German] [ACD/IUPAC Name]
2-(12-Hydroxydodecyl)-5,6-dimethoxy-3-methyl-1,4-benzoquinone [ACD/IUPAC Name]
2-(12-Hydroxydodécyl)-5,6-diméthoxy-3-méthyl-1,4-benzoquinone [French] [ACD/IUPAC Name]
2,5-Cyclohexadiene-1,4-dione, 2-(12-hydroxydodecyl)-5,6-dimethoxy-3-methyl- [ACD/Index Name]
2-(10-Hydroxydecyl)-5,6-dimethoxy-3-methyl-1,4-benzoquinone [ACD/IUPAC Name]
2-(10-hydroxydecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
2-(10-Hydroxydecyl)-5,6-dimethoxy-3-methyl-p-benzoquinone
2,3-Dimethoxy-5-methyl-6-(10'-hydroxydecyl)-1,4-benzoquinone
58186-27-9 [RN]
6-(10-Hydroxydecyl)-2,3-dimethoxy-5-methyl-1,4-benzoquinone
More...

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

Density: 1.1±0.0 g/cm3
Boiling Point: 519.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 91.2±0.0 kJ/mol
Flash Point: 173.3±0.0 °C
Index of Refraction: 1.500
Molar Refractivity: 101.4±0.0 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 0
ACD/LogP: 4.93
ACD/LogD (pH 5.5): 4.93
ACD/BCF (pH 5.5): 3291.13
ACD/KOC (pH 5.5): 11463.32
ACD/LogD (pH 7.4): 4.93
ACD/BCF (pH 7.4): 3291.13
ACD/KOC (pH 7.4): 11463.32
Polar Surface Area: 73 Å2
Polarizability: 40.2±0.0 10-24cm3
Surface Tension: 40.7±0.0 dyne/cm
Molar Volume: 344.4±0.0 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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.72E-012  (Modified Grain method)
    Subcooled liquid VP: 4.77E-010 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):  1.125
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.795 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 :   1.07E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.452E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -10.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.219
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0507
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4869  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3845  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6156
   Biowin6 (MITI Non-Linear Model):   0.4047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2563
 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):  6.36E-008 Pa (4.77E-010 mm Hg)
  Log Koa (Koawin est  ): 15.219
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  47.2 
       Octanol/air (Koa) model:  406 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.4831 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.233 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    11.768749 E-17 cm3/molecule-sec
      Half-Life =     0.097 Days (at 7E11 mol/cm3)
      Half-Life =      2.337 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (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 = 2.042 (BCF = 110.2)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.048E+009  hours   (4.365E+007 days)
    Half-Life from Model Lake : 1.143E+010  hours   (4.762E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       0.0127          1.53         1000       
   Water     9.75            900          1000       
   Soil      73.8            1.8e+003     1000       
   Sediment  16.4            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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