ChemSpider 2D Image | Fascioquinol E | C26H38O5S

Fascioquinol E

  • Molecular FormulaC26H38O5S
  • Average mass462.642 Da
  • Monoisotopic mass462.243988 Da
  • ChemSpider ID8775528

  • Double-bond stereo - Double-bond stereo

More details:

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

1,4-Benzenediol, 2-[(2E,6E,10E)-3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraen-1-yl]-, 4-(hydrogen sulfate) [ACD/Index Name]
4-Hydroxy-3-[(2E,6E,10E)-3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraen-1-yl]phenyl hydrogen sulfate [ACD/IUPAC Name]
4-Hydroxy-3-[(2E,6E,10E)-3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraen-1-yl]phenylhydrogensulfat [German] [ACD/IUPAC Name]
Fascioquinol E
Hydrogénosulfate de 4-hydroxy-3-[(2E,6E,10E)-3,7,11,15-tétraméthyl-2,6,10,14-hexadécatétraén-1-yl]phényle [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.544
Molar Refractivity: 131.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 8.68
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 15.90
ACD/KOC (pH 5.5): 25.51
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 15.81
ACD/KOC (pH 7.4): 25.38
Polar Surface Area: 92 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 417.5±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) =  7.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.62E-016  (Modified Grain method)
    Subcooled liquid VP: 1.34E-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):  0.00105
       log Kow used: 7.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1284 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.74E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.099E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.79  (KowWin est)
  Log Kaw used:  -8.447  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.237
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6978
   Biowin2 (Non-Linear Model)     :   0.1115
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1583  (months      )
   Biowin4 (Primary Survey Model) :   3.1514  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3078
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0273
 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):  1.79E-011 Pa (1.34E-013 mm Hg)
  Log Koa (Koawin est  ): 16.237
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68E+005 
       Octanol/air (Koa) model:  4.24E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 393.1727 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.587 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   172.000000 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =      9.594 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  4.752E+007
      Log Koc:  7.677 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.79 (estimated)

 Volatilization from Water:
    Henry LC:  8.74E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.441E+007  hours   (6.004E+005 days)
    Half-Life from Model Lake : 1.572E+008  hours   (6.549E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.00132         0.128        1000       
   Water     1.42            1.44e+003    1000       
   Soil      29.9            2.88e+003    1000       
   Sediment  68.7            1.3e+004     0          
     Persistence Time: 4.66e+003 hr

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