ChemSpider 2D Image | 5,6-Dihydroxy-4-(3-methylbutanoyl)-2,6-bis(3-methyl-2-buten-1-yl)-4-cyclohexene-1,3-dione | C21H30O5

5,6-Dihydroxy-4-(3-methylbutanoyl)-2,6-bis(3-methyl-2-buten-1-yl)-4-cyclohexene-1,3-dione

  • Molecular FormulaC21H30O5
  • Average mass362.460 Da
  • Monoisotopic mass362.209320 Da
  • ChemSpider ID141011

More details:






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

4-Cyclohexene-1,3-dione, 5,6-dihydroxy-2,6-bis(3-methyl-2-buten-1-yl)-4-(3-methyl-1-oxobutyl)- [ACD/Index Name]
5,6-Dihydroxy-4-(3-methylbutanoyl)-2,6-bis(3-methyl-2-buten-1-yl)-4-cyclohexen-1,3-dion [German] [ACD/IUPAC Name]
5,6-Dihydroxy-4-(3-methylbutanoyl)-2,6-bis(3-methyl-2-buten-1-yl)-4-cyclohexene-1,3-dione [ACD/IUPAC Name]
5,6-Dihydroxy-4-(3-méthylbutanoyl)-2,6-bis(3-méthyl-2-butén-1-yl)-4-cyclohexène-1,3-dione [French] [ACD/IUPAC Name]
2,4-Cyclohexadien-1-one, 3,5,6-trihydroxy-2,6-bis(3-methyl-2-butenyl)-4-(3-methyl-1-oxobutyl)-
3,5,6-Trihydroxy-4-isovaleryl-2,6-bis(3-methyl-2-butenyl)-2,4-cyclohexadiene-1-one
469-02-3 [RN]
5,6-dihydroxy-4-(3-methylbutanoyl)-2,6-bis(3-methylbut-2-en-1-yl)cyclohex-4-ene-1,3-dione
54378-50-6 [RN]
humulon
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 514.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 90.5±6.0 kJ/mol
Flash Point: 279.0±26.6 °C
Index of Refraction: 1.530
Molar Refractivity: 99.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.05
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 108.42
ACD/KOC (pH 5.5): 372.86
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 1.04
ACD/KOC (pH 7.4): 3.59
Polar Surface Area: 92 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 323.3±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-013  (Modified Grain method)
    Subcooled liquid VP: 3.01E-011 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):  1.216
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0751 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 :   7.52E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.059E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -9.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.362
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5703
   Biowin2 (Non-Linear Model)     :   0.0163
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2786  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2341  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3406
   Biowin6 (MITI Non-Linear Model):   0.0572
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2140
 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):  4.01E-009 Pa (3.01E-011 mm Hg)
  Log Koa (Koawin est  ): 14.362
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  748 
       Octanol/air (Koa) model:  56.5 
   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 = 281.1136 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.395 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.175003 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.150 Min
   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    :  26.51
      Log Koc:  1.423 

 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 = 3.034 (BCF = 1082)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  7.52E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.482E+008  hours   (6.176E+006 days)
    Half-Life from Model Lake : 1.617E+009  hours   (6.738E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       0.00842         0.237        1000       
   Water     12.9            900          1000       
   Soil      65.8            1.8e+003     1000       
   Sediment  21.3            8.1e+003     0          
     Persistence Time: 1.33e+003 hr




                    

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