ChemSpider 2D Image | 2-Hydroxy-5-methoxy-3-tridecyl-1,4-benzoquinone | C20H32O4

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

  • Molecular FormulaC20H32O4
  • Average mass336.466 Da
  • Monoisotopic mass336.230072 Da
  • ChemSpider ID146828

More details:






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

5-Methylrapanone
2,5-Cyclohexadiene-1,4-dione, 2-hydroxy-5-methoxy-3-tridecyl- [ACD/Index Name]
2-Hydroxy-5-methoxy-3-tridecyl-1,4-benzochinon [German] [ACD/IUPAC Name]
2-Hydroxy-5-methoxy-3-tridecyl-1,4-benzoquinone [ACD/IUPAC Name]
2-Hydroxy-5-méthoxy-3-tridécyl-1,4-benzoquinone [French] [ACD/IUPAC Name]
2-Hydroxy-5-methoxy-3-tridecylcyclohexa-2,5-diene-1,4-dione
19833-82-0 [RN]
22769-71-7 [RN]
2-hydroxy-5-(pyrrolidin-1-ylsulfonyl)benzamide
2-Hydroxy-5-methoxy-3-tridecyl[1,4]benzoquinone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS104285 [DBID]
AIDS-104285 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 464.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 83.7±6.0 kJ/mol
Flash Point: 154.6±22.2 °C
Index of Refraction: 1.503
Molar Refractivity: 95.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 7.01
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 135.20
ACD/KOC (pH 5.5): 226.65
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 15.17
ACD/KOC (pH 7.4): 25.44
Polar Surface Area: 64 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 40.6±5.0 dyne/cm
Molar Volume: 322.3±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) =  5.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-011  (Modified Grain method)
    Subcooled liquid VP: 1.28E-009 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):  0.1251
       log Kow used: 5.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0026998 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 :   4.66E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.963E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.59  (KowWin est)
  Log Kaw used:  -5.720  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.310
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5208
   Biowin2 (Non-Linear Model)     :   0.0414
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8603  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7066  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7092
   Biowin6 (MITI Non-Linear Model):   0.6450
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3107
 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):  1.71E-007 Pa (1.28E-009 mm Hg)
  Log Koa (Koawin est  ): 11.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.6 
       Octanol/air (Koa) model:  0.0501 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.8 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.8788 E-12 cm3/molecule-sec
      Half-Life =     0.238 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.860 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  33.04
      Log Koc:  1.519 

 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 = 2.606 (BCF = 403.9)
       log Kow used: 5.59 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.305E+004  hours   (960.4 days)
    Half-Life from Model Lake : 2.516E+005  hours   (1.048E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              89.31  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.56  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       0.193           4.03         1000       
   Water     10.9            360          1000       
   Soil      47.9            720          1000       
   Sediment  40.9            3.24e+003    0          
     Persistence Time: 814 hr




                    

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