ChemSpider 2D Image | 2-Butyryl-4-(3-butyryl-2,6-dihydroxy-4-methoxy-5-methylbenzyl)-3,5-dihydroxy-6,6-dimethyl-2,4-cyclohexadien-1-one | C25H32O8

2-Butyryl-4-(3-butyryl-2,6-dihydroxy-4-methoxy-5-methylbenzyl)-3,5-dihydroxy-6,6-dimethyl-2,4-cyclohexadien-1-one

  • Molecular FormulaC25H32O8
  • Average mass460.517 Da
  • Monoisotopic mass460.209717 Da
  • ChemSpider ID107388

More details:

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

2,4-Cyclohexadien-1-one, 4-[[2,6-dihydroxy-4-methoxy-3-methyl-5-(1-oxobutyl)phenyl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-(1-oxobutyl)- [ACD/Index Name]
2-butanoyl-4-(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylbenzyl)-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
2-Butyryl-4-(3-butyryl-2,6-dihydroxy-4-methoxy-5-methylbenzyl)-3,5-dihydroxy-6,6-dimethyl-2,4-cyclohexadien-1-on [German] [ACD/IUPAC Name]
2-Butyryl-4-(3-butyryl-2,6-dihydroxy-4-methoxy-5-methylbenzyl)-3,5-dihydroxy-6,6-dimethyl-2,4-cyclohexadien-1-one [ACD/IUPAC Name]
2-Butyryl-4-(3-butyryl-2,6-dihydroxy-4-méthoxy-5-méthylbenzyl)-3,5-dihydroxy-6,6-diméthyl-2,4-cyclohexadién-1-one [French] [ACD/IUPAC Name]
2,5-Cyclohexadien-1-one, 2-((2,6-dihydroxy-4-methoxy-3-methyl-5-(1-oxobutyl)phenyl)methyl)-3,5-dihydroxy-4,4-dimethyl-6-(1-oxobutyl)-
2-BUTANOYL-4-[(3-BUTANOYL-2,6-DIHYDROXY-4-METHOXY-5-METHYLPHENYL)METHYL]-3,5-DIHYDROXY-6,6-DIMETHYLCYCLOHEXA-2,4-DIEN-1-ONE
2-Butyryl-6-(3-butyryl-2,6-dihydroxy-4-methoxy-5-methylbenzyl)-3,5-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one
4-08-00-03749 [Beilstein]
60126-36-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS048751 [DBID]
AIDS-048751 [DBID]
BRN 2068604 [DBID]
C10672 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 704.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.8±3.0 kJ/mol
Flash Point: 236.6±26.4 °C
Index of Refraction: 1.595
Molar Refractivity: 121.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.90
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 21.74
ACD/KOC (pH 5.5): 119.01
ACD/LogD (pH 7.4): 0.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.33
Polar Surface Area: 141 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 57.7±3.0 dyne/cm
Molar Volume: 358.1±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) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  668.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-019  (Modified Grain method)
    Subcooled liquid VP: 1.9E-016 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):  0.8517
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1669 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 :   6.87E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.473E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -19.552  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.951
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1552
   Biowin2 (Non-Linear Model)     :   0.6989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1268  (months      )
   Biowin4 (Primary Survey Model) :   3.2415  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5943
   Biowin6 (MITI Non-Linear Model):   0.1730
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8563
 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):  2.53E-014 Pa (1.9E-016 mm Hg)
  Log Koa (Koawin est  ): 23.951
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E+008 
       Octanol/air (Koa) model:  2.19E+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 = 496.3634 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.515 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    :  248.7
      Log Koc:  2.396 

 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 = 1.847 (BCF = 70.28)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  6.87E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.829E+018  hours   (7.62E+016 days)
    Half-Life from Model Lake : 1.995E+019  hours   (8.313E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  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       3.09e-005       0.437        1000       
   Water     7.89            1.44e+003    1000       
   Soil      85.9            2.88e+003    1000       
   Sediment  6.17            1.3e+004     0          
     Persistence Time: 3.04e+003 hr

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