ChemSpider 2D Image | Militarinone D | C26H31NO4

Militarinone D

  • Molecular FormulaC26H31NO4
  • Average mass421.529 Da
  • Monoisotopic mass421.225311 Da
  • ChemSpider ID552870

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2(1H)-Pyridinone, 4-hydroxy-5-(4-hydroxyphenyl)-3-[(2E,4E,6E,8R,10R)-6,8,10-trimethyl-1-oxo-2,4,6-dodecatrien-1-yl]- [ACD/Index Name]
4-Hydroxy-5-(4-hydroxyphenyl)-3-[(2E,4E,6E,8R,10R)-6,8,10-trimethyl-2,4,6-dodecatrienoyl]-2(1H)-pyridinon [German] [ACD/IUPAC Name]
4-Hydroxy-5-(4-hydroxyphenyl)-3-[(2E,4E,6E,8R,10R)-6,8,10-trimethyl-2,4,6-dodecatrienoyl]-2(1H)-pyridinone [ACD/IUPAC Name]
4-Hydroxy-5-(4-hydroxyphényl)-3-[(2E,4E,6E,8R,10R)-6,8,10-triméthyl-2,4,6-dodecatrienoyl]-2(1H)-pyridinone [French] [ACD/IUPAC Name]
4-Hydroxy-5-(4-hydroxyphenyl)-3-[(2E,4E,6E,8R,10R)-6,8,10-trimethyldodeca-2,4,6-trienoyl]pyridin-2(1H)-one
Militarinone D
2(1H)-pyridinone, 4-hydroxy-5-(4-hydroxyphenyl)-3-[(2E,4E,6E,8R,10R)-6,8,10-trimethyl-1-oxo-2,4,6-dodecatrienyl]-
4-hydroxy-5-(4-hydroxyphenyl)-3-(6,(syn-8,10)-trimethyldodeca-2,4,6-trienoyl)-1H-pyridin-2-one
4-Hydroxy-5-(4-hydroxyphenyl)-3-(6,8,10-trimethyldodeca-2,4,6-trienoyl)-1H-pyridin-2-one
4-Hydroxy-5-(4-hydroxy-phenyl)-3-(6,8,10-trimethyl-dodeca-2,4,6-trienoyl)-1H-pyridin-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C12332 [DBID]
nchembio869-comp13 [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: 592.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.9±3.0 kJ/mol
Flash Point: 312.2±30.1 °C
Index of Refraction: 1.586
Molar Refractivity: 123.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.99
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 223.87
ACD/KOC (pH 5.5): 944.83
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 3.74
ACD/KOC (pH 7.4): 15.79
Polar Surface Area: 87 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 48.2±3.0 dyne/cm
Molar Volume: 366.4±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) =  4.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.19E-016  (Modified Grain method)
    Subcooled liquid VP: 2.39E-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):  1.744
       log Kow used: 4.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5275 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 :   5.83E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.287E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.32  (KowWin est)
  Log Kaw used:  -16.623  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.943
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9889
   Biowin2 (Non-Linear Model)     :   0.3215
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4635  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4075  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0213
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9778
 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):  3.19E-011 Pa (2.39E-013 mm Hg)
  Log Koa (Koawin est  ): 20.943
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.41E+004 
       Octanol/air (Koa) model:  2.15E+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 = 260.5928 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.552 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.403749 E-17 cm3/molecule-sec
      Half-Life =     0.092 Days (at 7E11 mol/cm3)
      Half-Life =      2.217 Hrs
   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    :  1.026E+004
      Log Koc:  4.011 

 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 = 2.627 (BCF = 424)
       log Kow used: 4.32 (estimated)

 Volatilization from Water:
    Henry LC:  5.83E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.062E+015  hours   (8.591E+013 days)
    Half-Life from Model Lake : 2.249E+016  hours   (9.372E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              46.35  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    45.90  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       2.65e-005       0.682        1000       
   Water     10.4            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  5.18            8.1e+003     0          
     Persistence Time: 1.94e+003 hr

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