ChemSpider 2D Image | 2-Acetyl-4-[(8-acetyl-5,7-dihydroxy-2,2-dimethyl-2H-chromen-6-yl)methyl]-3,5-dihydroxy-6-methyl-6-(3-methyl-2-buten-1-yl)-2,4-cyclohexadien-1-one | C28H32O8

2-Acetyl-4-[(8-acetyl-5,7-dihydroxy-2,2-dimethyl-2H-chromen-6-yl)methyl]-3,5-dihydroxy-6-methyl-6-(3-methyl-2-buten-1-yl)-2,4-cyclohexadien-1-one

  • Molecular FormulaC28H32O8
  • Average mass496.549 Da
  • Monoisotopic mass496.209717 Da
  • ChemSpider ID116716

More details:

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

2,4-Cyclohexadien-1-one, 2-acetyl-4-[(8-acetyl-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)methyl]-3,5-dihydroxy-6-methyl-6-(3-methyl-2-buten-1-yl)- [ACD/Index Name]
2-Acetyl-4-[(8-acetyl-5,7-dihydroxy-2,2-dimethyl-2H-chromen-6-yl)methyl]-3,5-dihydroxy-6-methyl-6-(3-methyl-2-buten-1-yl)-2,4-cyclohexadien-1-on [German] [ACD/IUPAC Name]
2-Acetyl-4-[(8-acetyl-5,7-dihydroxy-2,2-dimethyl-2H-chromen-6-yl)methyl]-3,5-dihydroxy-6-methyl-6-(3-methyl-2-buten-1-yl)-2,4-cyclohexadien-1-one [ACD/IUPAC Name]
2-Acétyl-4-[(8-acétyl-5,7-dihydroxy-2,2-diméthyl-2H-chromén-6-yl)méthyl]-3,5-dihydroxy-6-méthyl-6-(3-méthyl-2-butén-1-yl)-2,4-cyclohexadién-1-one [French] [ACD/IUPAC Name]
138169-52-5 [RN]
2,5-Cyclohexadien-1-one, 2-acetyl-6-((8-acetyl-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)methyl)-3,5-dihydroxy-4-methyl-4-(3-methyl-2-butenyl)-
Drummondin D

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

Density: 1.3±0.1 g/cm3
Boiling Point: 777.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 117.1±3.0 kJ/mol
Flash Point: 258.6±26.4 °C
Index of Refraction: 1.612
Molar Refractivity: 132.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.92
ACD/LogD (pH 5.5): 4.16
ACD/BCF (pH 5.5): 388.65
ACD/KOC (pH 5.5): 983.13
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 3.50
ACD/KOC (pH 7.4): 8.86
Polar Surface Area: 141 Å2
Polarizability: 52.6±0.5 10-24cm3
Surface Tension: 56.1±3.0 dyne/cm
Molar Volume: 381.9±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) =  5.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  705.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  308.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.66E-021  (Modified Grain method)
    Subcooled liquid VP: 1.15E-017 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):  0.08966
       log Kow used: 5.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22582 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.582E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.27  (KowWin est)
  Log Kaw used:  -19.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.176
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8994
   Biowin2 (Non-Linear Model)     :   0.1224
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9099  (months      )
   Biowin4 (Primary Survey Model) :   3.1046  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3844
   Biowin6 (MITI Non-Linear Model):   0.0247
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2764
 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):  1.53E-015 Pa (1.15E-017 mm Hg)
  Log Koa (Koawin est  ): 25.176
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E+009 
       Octanol/air (Koa) model:  3.68E+012 
   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 = 633.8950 E-12 cm3/molecule-sec
      Half-Life =     0.017 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.149 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    71.344002 E-17 cm3/molecule-sec
      Half-Life =     0.016 Days (at 7E11 mol/cm3)
      Half-Life =     23.131 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    :  1043
      Log Koc:  3.018 

 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 = 2.521 (BCF = 332.2)
       log Kow used: 5.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.292E+018  hours   (1.788E+017 days)
    Half-Life from Model Lake : 4.682E+019  hours   (1.951E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              84.60  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.87  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       0.000187        0.197        1000       
   Water     5.13            1.44e+003    1000       
   Soil      67.1            2.88e+003    1000       
   Sediment  27.8            1.3e+004     0          
     Persistence Time: 3.78e+003 hr

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