ChemSpider 2D Image | Actinopyrone A | C25H36O4

Actinopyrone A

  • Molecular FormulaC25H36O4
  • Average mass400.551 Da
  • Monoisotopic mass400.261353 Da
  • ChemSpider ID4944217

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(2E,5E,7E,11E)-10-Hydroxy-3,7,9,11-tetramethyl-2,5,7,11-tridecatetraen-1-yl]-6-methoxy-3,5-dimethyl-4H-pyran-4-on [German] [ACD/IUPAC Name]
2-[(2E,5E,7E,11E)-10-Hydroxy-3,7,9,11-tetramethyl-2,5,7,11-tridecatetraen-1-yl]-6-methoxy-3,5-dimethyl-4H-pyran-4-one [ACD/IUPAC Name]
2-[(2E,5E,7E,11E)-10-Hydroxy-3,7,9,11-tétraméthyl-2,5,7,11-tridécatétraén-1-yl]-6-méthoxy-3,5-diméthyl-4H-pyran-4-one [French] [ACD/IUPAC Name]
2-[(2E,5E,7E,11E)-10-Hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraen-1-yl]-6-methoxy-3,5-dimethyl-4H-pyran-4-one
4H-Pyran-4-one, 2-[(2E,5E,7E,11E)-10-hydroxy-3,7,9,11-tetramethyl-2,5,7,11-tridecatetraen-1-yl]-6-methoxy-3,5-dimethyl- [ACD/Index Name]
88378-59-0 [RN]
Actinopyrone A
101359-68-6 [RN]
4H-Pyran-4-one, 2-(10-hydroxy-3,7,9,11-tetramethyl-2,5,7,11-tridecatetraenyl)-6-methoxy-3,5-dimethyl-
MFCD01694000
More...

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 570.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.6 mmHg at 25°C
    Enthalpy of Vaporization: 98.2±6.0 kJ/mol
    Flash Point: 186.3±23.6 °C
    Index of Refraction: 1.527
    Molar Refractivity: 118.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 6.25
    ACD/LogD (pH 5.5): 5.43
    ACD/BCF (pH 5.5): 7923.69
    ACD/KOC (pH 5.5): 21500.21
    ACD/LogD (pH 7.4): 5.43
    ACD/BCF (pH 7.4): 7923.69
    ACD/KOC (pH 7.4): 21500.21
    Polar Surface Area: 56 Å2
    Polarizability: 47.1±0.5 10-24cm3
    Surface Tension: 38.2±5.0 dyne/cm
    Molar Volume: 386.3±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) =  7.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.74E-012  (Modified Grain method)
    Subcooled liquid VP: 3.75E-010 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):  0.007946
       log Kow used: 7.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9526 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.807E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.13  (KowWin est)
  Log Kaw used:  -6.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0277
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4341  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3576  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1660
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2215
 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):  5E-008 Pa (3.75E-010 mm Hg)
  Log Koa (Koawin est  ): 13.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  60 
       Octanol/air (Koa) model:  4.91 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 466.9088 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.494 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   205.337494 E-17 cm3/molecule-sec
      Half-Life =     0.006 Days (at 7E11 mol/cm3)
      Half-Life =      8.037 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    :  182.1
      Log Koc:  2.260 

 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 = 4.626 (BCF = 4.231e+004)
       log Kow used: 7.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.102E+004  hours   (2959 days)
    Half-Life from Model Lake : 7.749E+005  hours   (3.229E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.89  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.12  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       0.0017          0.108        1000       
   Water     2.09            900          1000       
   Soil      28.7            1.8e+003     1000       
   Sediment  69.2            8.1e+003     0          
     Persistence Time: 3.03e+003 hr

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