ChemSpider 2D Image | 2-Hydroxy-5-methoxy-3-nonadecyl-1,4-benzoquinone | C26H44O4

2-Hydroxy-5-methoxy-3-nonadecyl-1,4-benzoquinone

  • Molecular FormulaC26H44O4
  • Average mass420.625 Da
  • Monoisotopic mass420.323975 Da
  • ChemSpider ID4477039

More details:

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

2,5-Cyclohexadiene-1,4-dione, 2-hydroxy-5-methoxy-3-nonadecyl- [ACD/Index Name]
2-Hydroxy-5-methoxy-3-nonadecyl-1,4-benzochinon [German] [ACD/IUPAC Name]
2-Hydroxy-5-methoxy-3-nonadecyl-1,4-benzoquinone [ACD/IUPAC Name]
2-Hydroxy-5-méthoxy-3-nonadécyl-1,4-benzoquinone [French] [ACD/IUPAC Name]
Irisoquin C

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

Density: 1.0±0.1 g/cm3
Boiling Point: 536.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.5±6.0 kJ/mol
Flash Point: 167.5±23.6 °C
Index of Refraction: 1.499
Molar Refractivity: 123.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 10.19
ACD/LogD (pH 5.5): 6.73
ACD/BCF (pH 5.5): 19214.56
ACD/KOC (pH 5.5): 7873.65
ACD/LogD (pH 7.4): 5.78
ACD/BCF (pH 7.4): 2156.85
ACD/KOC (pH 7.4): 883.83
Polar Surface Area: 64 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 39.9±5.0 dyne/cm
Molar Volume: 419.3±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) =  8.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.55E-014  (Modified Grain method)
    Subcooled liquid VP: 9.45E-012 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):  0.0001162
       log Kow used: 8.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0238e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.644E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.54  (KowWin est)
  Log Kaw used:  -4.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.522
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4808
   Biowin2 (Non-Linear Model)     :   0.0129
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6743  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5852  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7553
   Biowin6 (MITI Non-Linear Model):   0.6780
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1548
 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):  1.26E-009 Pa (9.45E-012 mm Hg)
  Log Koa (Koawin est  ): 13.522
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.38E+003 
       Octanol/air (Koa) model:  8.17 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.3571 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.406 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.012500 E-17 cm3/molecule-sec
      Half-Life =     0.569 Days (at 7E11 mol/cm3)
      Half-Life =     13.667 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    :  1301
      Log Koc:  3.114 

 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 = 1.201 (BCF = 15.9)
       log Kow used: 8.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4711  hours   (196.3 days)
    Half-Life from Model Lake : 5.157E+004  hours   (2149 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       0.0441          3.56         1000       
   Water     1.86            900          1000       
   Soil      30              1.8e+003     1000       
   Sediment  68.1            8.1e+003     0          
     Persistence Time: 3.22e+003 hr

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