ChemSpider 2D Image | 15-Hydroxy-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7,11,15-tetramethyl-2,6-hexadecadiene-5,12-dione | C28H42O5

15-Hydroxy-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7,11,15-tetramethyl-2,6-hexadecadiene-5,12-dione

  • Molecular FormulaC28H42O5
  • Average mass458.630 Da
  • Monoisotopic mass458.303223 Da
  • ChemSpider ID4523342
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E,6E)-15-Hydroxy-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7,11,15-tetramethyl-2,6-hexadecadien-5,12-dion [German] [ACD/IUPAC Name]
(2E,6E)-15-Hydroxy-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7,11,15-tetramethyl-2,6-hexadecadiene-5,12-dione [ACD/IUPAC Name]
(2E,6E)-15-Hydroxy-1-(5-hydroxy-2-méthoxy-3-méthylphényl)-3,7,11,15-tétraméthyl-2,6-hexadécadiène-5,12-dione [French] [ACD/IUPAC Name]
15-Hydroxy-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7,11,15-tetramethyl-2,6-hexadecadiene-5,12-dione
2,6-Hexadecadiene-5,12-dione, 15-hydroxy-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7,11,15-tetramethyl-, (2E,6E)- [ACD/Index Name]
udoteal

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

Density: 1.0±0.1 g/cm3
Boiling Point: 636.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.8±3.0 kJ/mol
Flash Point: 203.0±25.0 °C
Index of Refraction: 1.525
Molar Refractivity: 133.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 4.91
ACD/LogD (pH 5.5): 4.74
ACD/BCF (pH 5.5): 2376.95
ACD/KOC (pH 5.5): 9081.33
ACD/LogD (pH 7.4): 4.74
ACD/BCF (pH 7.4): 2375.18
ACD/KOC (pH 7.4): 9074.58
Polar Surface Area: 84 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 437.1±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) =  6.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.74E-014  (Modified Grain method)
    Subcooled liquid VP: 5.2E-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):  0.07558
       log Kow used: 6.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32524 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.69E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.188E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.24  (KowWin est)
  Log Kaw used:  -14.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.199
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7160
   Biowin2 (Non-Linear Model)     :   0.1392
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7771  (months      )
   Biowin4 (Primary Survey Model) :   2.9679  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1731
   Biowin6 (MITI Non-Linear Model):   0.0227
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3420
 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):  6.93E-010 Pa (5.2E-012 mm Hg)
  Log Koa (Koawin est  ): 21.199
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.33E+003 
       Octanol/air (Koa) model:  3.88E+008 
   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 = 380.3695 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.246 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    50.393749 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     32.747 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    :  1.289E+004
      Log Koc:  4.110 

 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 = 4.106 (BCF = 1.276e+004)
       log Kow used: 6.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.661E+013  hours   (1.942E+012 days)
    Half-Life from Model Lake : 5.085E+014  hours   (2.119E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              92.95  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.17  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       1.75e-005       0.302        1000       
   Water     1.92            1.44e+003    1000       
   Soil      47.1            2.88e+003    1000       
   Sediment  51              1.3e+004     0          
     Persistence Time: 5.56e+003 hr




                    

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