ChemSpider 2D Image | mimulone | C25H28O5

mimulone

  • Molecular FormulaC25H28O5
  • Average mass408.487 Da
  • Monoisotopic mass408.193665 Da
  • ChemSpider ID4653755

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-6-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-on [German] [ACD/IUPAC Name]
(2S)-6-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one [ACD/IUPAC Name]
(2S)-6-[(2E)-3,7-Diméthyl-2,6-octadién-1-yl]-5,7-dihydroxy-2-(4-hydroxyphényl)-2,3-dihydro-4H-chromén-4-one [French] [ACD/IUPAC Name]
(2S)-6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one
4H-1-Benzopyran-4-one, 6-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-, (2S)- [ACD/Index Name]
4H-1-benzopyran-4-one, 6-[(2E)-3,7-dimethyl-2,6-octadienyl]-2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-, (2S)-
97126-57-3 [RN]
mimulone
(2S)-6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
(2S)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 647.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 99.0±3.0 kJ/mol
    Flash Point: 221.6±25.0 °C
    Index of Refraction: 1.613
    Molar Refractivity: 116.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 7.32
    ACD/LogD (pH 5.5): 6.60
    ACD/BCF (pH 5.5): 60858.31
    ACD/KOC (pH 5.5): 92136.81
    ACD/LogD (pH 7.4): 6.27
    ACD/BCF (pH 7.4): 28221.66
    ACD/KOC (pH 7.4): 42726.35
    Polar Surface Area: 87 Å2
    Polarizability: 46.3±0.5 10-24cm3
    Surface Tension: 52.6±3.0 dyne/cm
    Molar Volume: 335.0±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) =  7.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-014  (Modified Grain method)
    Subcooled liquid VP: 2.92E-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):  0.006475
       log Kow used: 7.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21421 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.46E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.965E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.26  (KowWin est)
  Log Kaw used:  -13.739  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.999
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0939
   Biowin2 (Non-Linear Model)     :   0.9094
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3101  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3638  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1103
   Biowin6 (MITI Non-Linear Model):   0.0242
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1553
 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):  3.89E-010 Pa (2.92E-012 mm Hg)
  Log Koa (Koawin est  ): 20.999
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.71E+003 
       Octanol/air (Koa) model:  2.45E+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 = 424.8739 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.126 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 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    :  2.057E+006
      Log Koc:  6.313 

 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 = 3.611 (BCF = 4079)
       log Kow used: 7.26 (estimated)

 Volatilization from Water:
    Henry LC:  4.46E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.653E+012  hours   (1.106E+011 days)
    Half-Life from Model Lake : 2.894E+013  hours   (1.206E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.93  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.15  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       0.000622        0.209        1000       
   Water     1.76            900          1000       
   Soil      38.4            1.8e+003     1000       
   Sediment  59.9            8.1e+003     0          
     Persistence Time: 3.81e+003 hr

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