ChemSpider 2D Image | (4E)-6-(2,5-Dihydroxy-3-methylphenyl)-1-{2-[(2E)-4-hydroxy-4-methyl-2-pentenoyl]-1,2-dimethylcyclopentyl}-4-methyl-4-hexen-2-one | C27H38O5

(4E)-6-(2,5-Dihydroxy-3-methylphenyl)-1-{2-[(2E)-4-hydroxy-4-methyl-2-pentenoyl]-1,2-dimethylcyclopentyl}-4-methyl-4-hexen-2-one

  • Molecular FormulaC27H38O5
  • Average mass442.588 Da
  • Monoisotopic mass442.271912 Da
  • ChemSpider ID4791891

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-6-(2,5-Dihydroxy-3-methylphenyl)-1-{2-[(2E)-4-hydroxy-4-methyl-2-pentenoyl]-1,2-dimethylcyclopentyl}-4-methyl-4-hexen-2-on [German] [ACD/IUPAC Name]
(4E)-6-(2,5-Dihydroxy-3-methylphenyl)-1-{2-[(2E)-4-hydroxy-4-methyl-2-pentenoyl]-1,2-dimethylcyclopentyl}-4-methyl-4-hexen-2-one [ACD/IUPAC Name]
(4E)-6-(2,5-Dihydroxy-3-méthylphényl)-1-{2-[(2E)-4-hydroxy-4-méthyl-2-pentenoyl]-1,2-diméthylcyclopentyl}-4-méthyl-4-hexén-2-one [French] [ACD/IUPAC Name]
4-Hexen-2-one, 6-(2,5-dihydroxy-3-methylphenyl)-1-[2-[(2E)-4-hydroxy-4-methyl-1-oxo-2-penten-1-yl]-1,2-dimethylcyclopentyl]-4-methyl-, (4E)- [ACD/Index Name]
4-HEXEN-2-ONE,6-(2,5-DIHYDROXY-3-METHYLPHENYL)- 1-[(1S,2S)-2-[(2E)-4-HYDROXY-4- METHYL-1-OXO-2-PENTENYL]-1,2-DIMETHYLCYCLOPENTYL]- 4-METHYL-,(4E)-
75872-68-3 [RN]
bifurcarenone

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

NSC312314 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 642.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.7±3.0 kJ/mol
Flash Point: 356.5±28.0 °C
Index of Refraction: 1.551
Molar Refractivity: 127.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.33
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 832.09
ACD/KOC (pH 5.5): 4284.07
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 831.56
ACD/KOC (pH 7.4): 4281.34
Polar Surface Area: 95 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 398.5±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) =  5.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-014  (Modified Grain method)
    Subcooled liquid VP: 2.57E-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):  0.5369
       log Kow used: 5.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.042 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.291E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.36  (KowWin est)
  Log Kaw used:  -18.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.500
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3397
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5028  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6467  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1430
   Biowin6 (MITI Non-Linear Model):   0.0142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3999
 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):  3.43E-010 Pa (2.57E-012 mm Hg)
  Log Koa (Koawin est  ): 23.500
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.75E+003 
       Octanol/air (Koa) model:  7.76E+010 
   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 = 296.0888 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 302.9288 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   26.009 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   25.422 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.087502 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    43.174999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    38.300 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    38.222 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  2.552E+004
      Log Koc:  4.407 

 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 = 3.430 (BCF = 2688)
       log Kow used: 5.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.959E+016  hours   (2.9E+015 days)
    Half-Life from Model Lake : 7.592E+017  hours   (3.163E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              86.24  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.51  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       1.27e-008       0.368        1000       
   Water     2.24            4.32e+003    1000       
   Soil      74.4            8.64e+003    1000       
   Sediment  23.4            3.89e+004    0          
     Persistence Time: 1.06e+004 hr

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