ChemSpider 2D Image | 3,5,6-Trihydroxy-2-isobutyryl-4,6-bis(3-methyl-2-buten-1-yl)-2,4-cyclohexadien-1-one | C20H28O5

3,5,6-Trihydroxy-2-isobutyryl-4,6-bis(3-methyl-2-buten-1-yl)-2,4-cyclohexadien-1-one

  • Molecular FormulaC20H28O5
  • Average mass348.433 Da
  • Monoisotopic mass348.193665 Da
  • ChemSpider ID170551

More details:






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

2,4-Cyclohexadien-1-one, 3,5,6-trihydroxy-4,6-bis(3-methyl-2-buten-1-yl)-2-(2-methyl-1-oxopropyl)- [ACD/Index Name]
3,5,6-Trihydroxy-2-isobutyryl-4,6-bis(3-methyl-2-buten-1-yl)-2,4-cyclohexadien-1-on [German] [ACD/IUPAC Name]
3,5,6-Trihydroxy-2-isobutyryl-4,6-bis(3-methyl-2-buten-1-yl)-2,4-cyclohexadien-1-one [ACD/IUPAC Name]
3,5,6-Trihydroxy-2-isobutyryl-4,6-bis(3-méthyl-2-butén-1-yl)-2,4-cyclohexadién-1-one [French] [ACD/IUPAC Name]
3,5,6-Trihydroxy-2-isobutyryl-4,6-bis(3-methylbut-2-en-1-yl)cyclohexa-2,4-dien-1-one
3,5,6-trihydroxy-4,6-bis(3-methylbut-2-en-1-yl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
142628-20-4 [RN]
2,4-CYCLOHEXADIEN-1-ONE,3,5,6-TRIHYDROXY-4,6- BIS(3-METHYL-2-BUTENYL)-2-(2-METHYL-1- OXOPROPYL)- [142628-20-4] 2,5-CYCLOHEXADIEN-1-ONE,3,4,5-TRIHYDROXY-2,4- BIS(3-METHYL-2-BUTENYL)-6-(2-METHYL-1- OXOPROPYL)-,(-)-
2,5-Cyclohexadien-1-one, 3,4,5-trihydroxy-2-isobutyryl-4,6-bis(3-methyl-2-butenyl)-
3,5,6-TRIHYDROXY-4,6-BIS(3-METHYLBUT-2-ENYL)-2-(2-METHYLPROPANOYL)CYCLOHEXA-2,4-DIEN-1-ONE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 562.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.2±6.0 kJ/mol
Flash Point: 308.1±26.6 °C
Index of Refraction: 1.563
Molar Refractivity: 96.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 6.99
ACD/KOC (pH 5.5): 50.91
ACD/LogD (pH 7.4): 0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.21
Polar Surface Area: 95 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 296.6±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.3E-014  (Modified Grain method)
    Subcooled liquid VP: 4.22E-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):  6.681
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19678 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.64E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.265E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -6.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.907
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7289
   Biowin2 (Non-Linear Model)     :   0.0884
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4920  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4060  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3639
   Biowin6 (MITI Non-Linear Model):   0.0740
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7548
 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):  5.63E-010 Pa (4.22E-012 mm Hg)
  Log Koa (Koawin est  ): 10.907
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.33E+003 
       Octanol/air (Koa) model:  0.0198 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.613 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 465.3564 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.549 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    91.264999 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.082 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    :  14.67
      Log Koc:  1.166 

 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 = 2.444 (BCF = 277.8)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  3.64E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.002E+005  hours   (1.251E+004 days)
    Half-Life from Model Lake : 3.276E+006  hours   (1.365E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       0.00838         0.195        1000       
   Water     16.8            900          1000       
   Soil      78.4            1.8e+003     1000       
   Sediment  4.79            8.1e+003     0          
     Persistence Time: 1.11e+003 hr




                    

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