ChemSpider 2D Image | Kuwanon E | C25H28O6

Kuwanon E

  • Molecular FormulaC25H28O6
  • Average mass424.486 Da
  • Monoisotopic mass424.188599 Da
  • ChemSpider ID4944672

  • 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)-2-[5-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-2,4-dihydroxyphenyl]-2,3-dihydro-5,7-dihydroxy-4H-1-benzopyran-4-one
(2S)-2-{5-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-2,4-dihydroxyphenyl}-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-on [German] [ACD/IUPAC Name]
(2S)-2-{5-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-2,4-dihydroxyphenyl}-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-one [ACD/IUPAC Name]
(2S)-2-{5-[(2E)-3,7-Diméthyl-2,6-octadién-1-yl]-2,4-dihydroxyphényl}-5,7-dihydroxy-2,3-dihydro-4H-chromén-4-one [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2-(5-((2E)-3,7-dimethyl-2,6-octadienyl)-2,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-, (2S)-
4H-1-Benzopyran-4-one, 2-[5-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-2,4-dihydroxyphenyl]-2,3-dihydro-5,7-dihydroxy-, (2S)- [ACD/Index Name]
68401-05-8 [RN]
Kuwanon E
(2S)-2-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
(2S)-2-{5-[(2E)-3,7-DIMETHYLOCTA-2,6-DIEN-1-YL]-2,4-DIHYDROXYPHENYL}-5,7-DIHYDROXY-2,3-DIHYDRO-1-BENZOPYRAN-4-ONE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 678.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 103.2±3.0 kJ/mol
    Flash Point: 232.0±25.0 °C
    Index of Refraction: 1.629
    Molar Refractivity: 118.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.60
    ACD/LogD (pH 5.5): 5.95
    ACD/BCF (pH 5.5): 19335.27
    ACD/KOC (pH 5.5): 40489.75
    ACD/LogD (pH 7.4): 5.53
    ACD/BCF (pH 7.4): 7394.92
    ACD/KOC (pH 7.4): 15485.62
    Polar Surface Area: 107 Å2
    Polarizability: 47.0±0.5 10-24cm3
    Surface Tension: 57.3±3.0 dyne/cm
    Molar Volume: 333.4±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) =  6.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.04E-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):  0.01323
       log Kow used: 6.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13913 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.64E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.550E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.78  (KowWin est)
  Log Kaw used:  -17.722  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.502
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2021
   Biowin2 (Non-Linear Model)     :   0.9520
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3312  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3804  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1187
   Biowin6 (MITI Non-Linear Model):   0.0221
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0209
 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  ): 24.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.72E+004 
       Octanol/air (Koa) model:  7.8E+011 
   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 = 425.0139 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.120 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    :  3.331E+006
      Log Koc:  6.523 

 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 = 3.682 (BCF = 4812)
       log Kow used: 6.78 (estimated)

 Volatilization from Water:
    Henry LC:  4.64E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.6E+016  hours   (1.083E+015 days)
    Half-Life from Model Lake : 2.836E+017  hours   (1.182E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              93.72  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.94  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       1.01e-006       0.209        1000       
   Water     1.91            900          1000       
   Soil      41.8            1.8e+003     1000       
   Sediment  56.3            8.1e+003     0          
     Persistence Time: 3.93e+003 hr

    Click to predict properties on the Chemicalize site


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