ChemSpider 2D Image | 3,5-Dihydroxy-6,6-dimethyl-2-(2-methylbutanoyl)-4-[2,4,6-trihydroxy-3-methyl-5-(2-methylbutanoyl)benzyl]-2,4-cyclohexadien-1-one | C26H34O8

3,5-Dihydroxy-6,6-dimethyl-2-(2-methylbutanoyl)-4-[2,4,6-trihydroxy-3-methyl-5-(2-methylbutanoyl)benzyl]-2,4-cyclohexadien-1-one

  • Molecular FormulaC26H34O8
  • Average mass474.543 Da
  • Monoisotopic mass474.225372 Da
  • ChemSpider ID2340037

More details:

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

2,4-Cyclohexadien-1-one, 3,5-dihydroxy-6,6-dimethyl-2-(2-methyl-1-oxobutyl)-4-[[2,4,6-trihydroxy-3-methyl-5-(2-methyl-1-oxobutyl)phenyl]methyl]- [ACD/Index Name]
3,5-Dihydroxy-6,6-dimethyl-2-(2-methylbutanoyl)-4-[2,4,6-trihydroxy-3-methyl-5-(2-methylbutanoyl)benzyl]-2,4-cyclohexadien-1-on [German] [ACD/IUPAC Name]
3,5-Dihydroxy-6,6-dimethyl-2-(2-methylbutanoyl)-4-[2,4,6-trihydroxy-3-methyl-5-(2-methylbutanoyl)benzyl]-2,4-cyclohexadien-1-one [ACD/IUPAC Name]
3,5-Dihydroxy-6,6-diméthyl-2-(2-méthylbutanoyl)-4-[2,4,6-trihydroxy-3-méthyl-5-(2-méthylbutanoyl)benzyl]-2,4-cyclohexadién-1-one [French] [ACD/IUPAC Name]
112663-70-4 [RN]
Saroaspidin C

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

Density: 1.3±0.1 g/cm3
Boiling Point: 721.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.2±3.0 kJ/mol
Flash Point: 404.2±29.4 °C
Index of Refraction: 1.604
Molar Refractivity: 126.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 5.47
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 61.23
ACD/KOC (pH 5.5): 250.05
ACD/LogD (pH 7.4): 1.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.69
Polar Surface Area: 152 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 60.0±3.0 dyne/cm
Molar Volume: 366.3±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) =  5.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  689.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.27E-020  (Modified Grain method)
    Subcooled liquid VP: 3.94E-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):  0.08781
       log Kow used: 5.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.37827 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.325E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.45  (KowWin est)
  Log Kaw used:  -18.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.410
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1324
   Biowin2 (Non-Linear Model)     :   0.3326
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2103  (months      )
   Biowin4 (Primary Survey Model) :   3.1839  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2218
   Biowin6 (MITI Non-Linear Model):   0.0210
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4168
 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):  5.25E-015 Pa (3.94E-017 mm Hg)
  Log Koa (Koawin est  ): 24.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.71E+008 
       Octanol/air (Koa) model:  6.31E+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 = 498.5907 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.446 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.720000 E-17 cm3/molecule-sec
      Half-Life =     0.118 Days (at 7E11 mol/cm3)
      Half-Life =      2.830 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    :  1547
      Log Koc:  3.189 

 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 = 2.656 (BCF = 453.1)
       log Kow used: 5.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.759E+017  hours   (1.983E+016 days)
    Half-Life from Model Lake : 5.192E+018  hours   (2.163E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              87.62  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.88  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       0.000421        0.436        1000       
   Water     4.34            1.44e+003    1000       
   Soil      61.9            2.88e+003    1000       
   Sediment  33.8            1.3e+004     0          
     Persistence Time: 4.09e+003 hr

Click to predict properties on the Chemicalize site


Advertisement