ChemSpider 2D Image | 3,5-Dihydroxy-4-isobutyryl-2,2,6-tris(3-methyl-2-buten-1-yl)cyclohexanone | C25H40O4

3,5-Dihydroxy-4-isobutyryl-2,2,6-tris(3-methyl-2-buten-1-yl)cyclohexanone

  • Molecular FormulaC25H40O4
  • Average mass404.583 Da
  • Monoisotopic mass404.292664 Da
  • ChemSpider ID420884

More details:






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

3,5-Dihydroxy-4-isobutyryl-2,2,6-tris(3-methyl-2-buten-1-yl)cyclohexanon [German] [ACD/IUPAC Name]
3,5-Dihydroxy-4-isobutyryl-2,2,6-tris(3-methyl-2-buten-1-yl)cyclohexanone [ACD/IUPAC Name]
3,5-Dihydroxy-4-isobutyryl-2,2,6-tris(3-méthyl-2-butén-1-yl)cyclohexanone [French] [ACD/IUPAC Name]
Cyclohexanone, 3,5-dihydroxy-2,2,6-tris(3-methyl-2-buten-1-yl)-4-(2-methyl-1-oxopropyl)- [ACD/Index Name]
2,4-Cyclohexadien-1-one, hexahydro-3,5-dihydroxy-2,6,6-tris(3-methyl-2-butenyl)-4-(2-methyl-1-oxopropyl)-
Hexahydrocolupulone

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

AIDS094637 [DBID]
AIDS-094637 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 521.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.4±6.0 kJ/mol
Flash Point: 283.0±26.6 °C
Index of Refraction: 1.503
Molar Refractivity: 118.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.50
ACD/LogD (pH 5.5): 5.42
ACD/BCF (pH 5.5): 7779.24
ACD/KOC (pH 5.5): 21218.94
ACD/LogD (pH 7.4): 5.42
ACD/BCF (pH 7.4): 7779.22
ACD/KOC (pH 7.4): 21218.89
Polar Surface Area: 75 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 36.1±3.0 dyne/cm
Molar Volume: 401.5±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.84E-013  (Modified Grain method)
    Subcooled liquid VP: 3.59E-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):  0.1771
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.305 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.36E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.455E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -9.585  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.515
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7021
   Biowin2 (Non-Linear Model)     :   0.0419
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3679  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3250  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3031
   Biowin6 (MITI Non-Linear Model):   0.0152
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8036
 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):  4.79E-009 Pa (3.59E-011 mm Hg)
  Log Koa (Koawin est  ): 14.515
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  627 
       Octanol/air (Koa) model:  80.4 
   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 = 486.1940 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.840 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   129.000000 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     12.793 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    :  153.3
      Log Koc:  2.185 

 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 = 3.095 (BCF = 1245)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  6.36E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.852E+008  hours   (7.715E+006 days)
    Half-Life from Model Lake :  2.02E+009  hours   (8.417E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              75.36  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.70  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       0.00526         0.152        1000       
   Water     12.3            900          1000       
   Soil      63.5            1.8e+003     1000       
   Sediment  24.2            8.1e+003     0          
     Persistence Time: 1.37e+003 hr




                    

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