ChemSpider 2D Image | 4-[(5,7-Dihydroxy-8-isobutyryl-2,2-dimethyl-2H-chromen-6-yl)methyl]-3,5-dihydroxy-2-isobutyryl-6,6-dimethyl-2,4-cyclohexadien-1-one | C28H34O8

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

  • Molecular FormulaC28H34O8
  • Average mass498.565 Da
  • Monoisotopic mass498.225372 Da
  • ChemSpider ID4474519

More details:

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

10-00-4 [RN]
2,4-Cyclohexadien-1-one, 4-[[5,7-dihydroxy-2,2-dimethyl-8-(2-methyl-1-oxopropyl)-2H-1-benzopyran-6-yl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-(2-methyl-1-oxopropyl)- [ACD/Index Name]
4-[(5,7-Dihydroxy-8-isobutyryl-2,2-dimethyl-2H-chromen-6-yl)methyl]-3,5-dihydroxy-2-isobutyryl-6,6-dimethyl-2,4-cyclohexadien-1-on [German] [ACD/IUPAC Name]
4-[(5,7-Dihydroxy-8-isobutyryl-2,2-dimethyl-2H-chromen-6-yl)methyl]-3,5-dihydroxy-2-isobutyryl-6,6-dimethyl-2,4-cyclohexadien-1-one [ACD/IUPAC Name]
4-[(5,7-Dihydroxy-8-isobutyryl-2,2-diméthyl-2H-chromén-6-yl)méthyl]-3,5-dihydroxy-2-isobutyryl-6,6-diméthyl-2,4-cyclohexadién-1-one [French] [ACD/IUPAC Name]
4-[[5,7-dihydroxy-2,2-dimethyl-8-(2-methylpropanoyl)chromen-6-yl]methy l]-3,5-dihydroxy-6,6-dimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien- 1-one
19809-79-1 [RN]
4-[[5,7-dihydroxy-2,2-dimethyl-8-(2-methylpropanoyl)chromen-6-yl]methy l]-3,5-dihydroxy-6,6-dimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
4-[[5,7-dihydroxy-2,2-dimethyl-8-(2-methylpropanoyl)chromen-6-yl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL464142/
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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: 764.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 115.2±3.0 kJ/mol
Flash Point: 253.2±26.4 °C
Index of Refraction: 1.600
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: 6.81
ACD/LogD (pH 5.5): 3.66
ACD/BCF (pH 5.5): 151.70
ACD/KOC (pH 5.5): 457.78
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 1.57
ACD/KOC (pH 7.4): 4.75
Polar Surface Area: 141 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 55.1±3.0 dyne/cm
Molar Volume: 388.2±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) =  5.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  690.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-020  (Modified Grain method)
    Subcooled liquid VP: 3.5E-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):  0.08503
       log Kow used: 5.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17516 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 :   2.93E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.191E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.29  (KowWin est)
  Log Kaw used:  -19.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.212
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8985
   Biowin2 (Non-Linear Model)     :   0.1194
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9054  (months      )
   Biowin4 (Primary Survey Model) :   3.1017  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2219
   Biowin6 (MITI Non-Linear Model):   0.0125
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6402
 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):  4.67E-015 Pa (3.5E-017 mm Hg)
  Log Koa (Koawin est  ): 25.212
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.43E+008 
       Octanol/air (Koa) model:  4E+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 = 548.4384 E-12 cm3/molecule-sec
      Half-Life =     0.020 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.042 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.365000 E-17 cm3/molecule-sec
      Half-Life =     0.156 Days (at 7E11 mol/cm3)
      Half-Life =      3.734 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    :  1531
      Log Koc:  3.185 

 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 = 2.530 (BCF = 339.2)
       log Kow used: 5.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.462E+018  hours   (1.859E+017 days)
    Half-Life from Model Lake : 4.867E+019  hours   (2.028E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              84.99  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.26  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       5.88e-005       0.416        1000       
   Water     4.96            1.44e+003    1000       
   Soil      67              2.88e+003    1000       
   Sediment  28              1.3e+004     0          
     Persistence Time: 3.9e+003 hr

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