ChemSpider 2D Image | 2,5-Dihydroxy-3-methyl-6-((E)-nonadec-14-enyl)-[1,4]benzoquinone | C26H42O4

2,5-Dihydroxy-3-methyl-6-((E)-nonadec-14-enyl)-[1,4]benzoquinone

  • Molecular FormulaC26H42O4
  • Average mass418.609 Da
  • Monoisotopic mass418.308319 Da
  • ChemSpider ID4904346

  • Double-bond stereo - Double-bond stereo

More details:

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

19833-20-6 [RN]
2,5-Cyclohexadiene-1,4-dione, 2,5-dihydroxy-3-methyl-6-[(14E)-14-nonadecen-1-yl]- [ACD/Index Name]
2,5-Dihydroxy-3-methyl-6-((E)-nonadec-14-enyl)-[1,4]benzoquinone
2,5-Dihydroxy-3-methyl-6-[(14E)-14-nonadecen-1-yl]-1,4-benzochinon [German] [ACD/IUPAC Name]
2,5-Dihydroxy-3-methyl-6-[(14E)-14-nonadecen-1-yl]-1,4-benzoquinone [ACD/IUPAC Name]
2,5-Dihydroxy-3-méthyl-6-[(14E)-14-nonadécén-1-yl]-1,4-benzoquinone [French] [ACD/IUPAC Name]
2,5-Dihydroxy-3-methyl-6-[(14E)-nonadec-14-en-1-yl]-1,4-benzoquinone
[1,4]Benzoquinone
1-Oxa-7-azaspiro[4.5]decane [ACD/Index Name] [ACD/IUPAC Name]
2-(14-Nonadecenyl)-3,6-dihydroxy-5-methyl-1,4-benzoquinone
More...

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 537.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.2 mmHg at 25°C
    Enthalpy of Vaporization: 93.7±6.0 kJ/mol
    Flash Point: 293.0±26.6 °C
    Index of Refraction: 1.522
    Molar Refractivity: 123.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 17
    #Rule of 5 Violations: 1
    ACD/LogP: 10.02
    ACD/LogD (pH 5.5): 3.92
    ACD/BCF (pH 5.5): 72.64
    ACD/KOC (pH 5.5): 66.60
    ACD/LogD (pH 7.4): 3.12
    ACD/BCF (pH 7.4): 11.51
    ACD/KOC (pH 7.4): 10.56
    Polar Surface Area: 75 Å2
    Polarizability: 48.8±0.5 10-24cm3
    Surface Tension: 43.1±3.0 dyne/cm
    Molar Volume: 403.8±3.0 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) =  8.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.82E-016  (Modified Grain method)
    Subcooled liquid VP: 1.14E-013 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):  0.0001058
       log Kow used: 8.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1862e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.62E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.989E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.60  (KowWin est)
  Log Kaw used:  -1.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.168
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9878
   Biowin2 (Non-Linear Model)     :   0.5591
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8474  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7273  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8284
   Biowin6 (MITI Non-Linear Model):   0.7472
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1097
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.52E-011 Pa (1.14E-013 mm Hg)
  Log Koa (Koawin est  ): 10.168
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E+005 
       Octanol/air (Koa) model:  0.00361 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.224 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.4851 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 113.0851 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.217 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.135 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    15.275000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    22.275002 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.801 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.235 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  631.5
      Log Koc:  2.800 

 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 = 1.116 (BCF = 13.05)
       log Kow used: 8.60 (estimated)

 Volatilization from Water:
    Henry LC:  0.000662 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.897  hours
    Half-Life from Model Lake :      214.1  hours   (8.92 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0375          1.03         1000       
   Water     3.72            360          1000       
   Soil      28.7            720          1000       
   Sediment  67.6            3.24e+003    0          
     Persistence Time: 1.25e+003 hr

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