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Search term: WCQOVQCOVLYQSA (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 3-[(2E,4E,6E,8E)-8,10-Dimethyl-2,4,6,8-dodecatetraenoyl]-2-hydroxy-5-(4-hydroxyphenyl)-4(1H)-pyridinone | C25H27NO4

3-[(2E,4E,6E,8E)-8,10-Dimethyl-2,4,6,8-dodecatetraenoyl]-2-hydroxy-5-(4-hydroxyphenyl)-4(1H)-pyridinone

  • Molecular FormulaC25H27NO4
  • Average mass405.486 Da
  • Monoisotopic mass405.194000 Da
  • ChemSpider ID9444732

  • Double-bond stereo - Double-bond stereo

More details:

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

3-[(2E,4E,6E,8E)-8,10-Dimethyl-2,4,6,8-dodecatetraenoyl]-2-hydroxy-5-(4-hydroxyphenyl)-4(1H)-pyridinon [German] [ACD/IUPAC Name]
3-[(2E,4E,6E,8E)-8,10-Dimethyl-2,4,6,8-dodecatetraenoyl]-2-hydroxy-5-(4-hydroxyphenyl)-4(1H)-pyridinone [ACD/IUPAC Name]
3-[(2E,4E,6E,8E)-8,10-Diméthyl-2,4,6,8-dodecatetraenoyl]-2-hydroxy-5-(4-hydroxyphényl)-4(1H)-pyridinone [French] [ACD/IUPAC Name]
4(1H)-Pyridinone, 3-[(2E,4E,6E,8E)-8,10-dimethyl-1-oxo-2,4,6,8-dodecatetraen-1-yl]-2-hydroxy-5-(4-hydroxyphenyl)- [ACD/Index Name]
(8E,10E,12E,14E)-4-hydroxy-5-(4-hydroxyphenyl)-3-(8,10-dimethyldodeca-2,4,6,8-tetraenoyl)-1H-pyridin-2-one
Farinosone A
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL485462/

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

nchembio869-comp15 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 604.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.5±3.0 kJ/mol
Flash Point: 319.3±31.5 °C
Index of Refraction: 1.607
Molar Refractivity: 118.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 19.02
ACD/KOC (pH 5.5): 121.75
ACD/LogD (pH 7.4): 0.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.37
Polar Surface Area: 87 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 50.6±3.0 dyne/cm
Molar Volume: 343.1±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.86E-016  (Modified Grain method)
    Subcooled liquid VP: 2.58E-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):  7.618
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.052 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.15E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.505E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -16.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.580
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9965
   Biowin2 (Non-Linear Model)     :   0.3731
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4989  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4307  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0823
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9054
 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):  3.44E-011 Pa (2.58E-013 mm Hg)
  Log Koa (Koawin est  ): 20.580
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.72E+004 
       Octanol/air (Koa) model:  9.33E+007 
   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 = 343.7124 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.406 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    39.232498 E-17 cm3/molecule-sec
      Half-Life =     0.029 Days (at 7E11 mol/cm3)
      Half-Life =     42.063 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    :  6336
      Log Koc:  3.802 

 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 = 2.140 (BCF = 138.1)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.743E+015  hours   (1.56E+014 days)
    Half-Life from Model Lake : 4.083E+016  hours   (1.701E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       1.38e-005       0.362        1000       
   Water     11.3            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.29            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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