ChemSpider 2D Image | Microfolian | C26H30O6

Microfolian

  • Molecular FormulaC26H30O6
  • Average mass438.513 Da
  • Monoisotopic mass438.204254 Da
  • ChemSpider ID9059924

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,6S)-2,5-Dihydroxy-6-methoxy-4,6-bis(3-methyl-2-buten-1-yl)-2-[(2E)-3-phenyl-2-propenoyl]-4-cyclohexen-1,3-dion [German] [ACD/IUPAC Name]
(2R,6S)-2,5-Dihydroxy-6-methoxy-4,6-bis(3-methyl-2-buten-1-yl)-2-[(2E)-3-phenyl-2-propenoyl]-4-cyclohexene-1,3-dione [ACD/IUPAC Name]
(2R,6S)-2,5-Dihydroxy-6-méthoxy-4,6-bis(3-méthyl-2-butén-1-yl)-2-[(2E)-3-phényl-2-propenoyl]-4-cyclohexène-1,3-dione [French] [ACD/IUPAC Name]
(2R,6S)-2,5-Dihydroxy-6-methoxy-4,6-bis(3-methylbut-2-en-1-yl)-2-[(2E)-3-phenylprop-2-enoyl]cyclohex-4-ene-1,3-dione
4-Cyclohexene-1,3-dione, 2,5-dihydroxy-6-methoxy-4,6-bis(3-methyl-2-buten-1-yl)-2-[(2E)-1-oxo-3-phenyl-2-propen-1-yl]-, (2R,6S)- [ACD/Index Name]
Microfolian
462112-94-3 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL489353/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 625.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.4±3.0 kJ/mol
Flash Point: 207.8±25.0 °C
Index of Refraction: 1.583
Molar Refractivity: 121.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 8.74
ACD/LogD (pH 5.5): 4.10
ACD/BCF (pH 5.5): 412.95
ACD/KOC (pH 5.5): 1234.63
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 5.51
ACD/KOC (pH 7.4): 16.47
Polar Surface Area: 101 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 52.0±5.0 dyne/cm
Molar Volume: 362.5±5.0 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) =  9.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-016  (Modified Grain method)
    Subcooled liquid VP: 4E-014 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):  8.873e-005
       log Kow used: 9.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0001915 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.283E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.14  (KowWin est)
  Log Kaw used:  -12.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.457
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1309
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9117  (months      )
   Biowin4 (Primary Survey Model) :   2.9661  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2253
   Biowin6 (MITI Non-Linear Model):   0.0138
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0315
 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):  5.33E-012 Pa (4E-014 mm Hg)
  Log Koa (Koawin est  ): 21.457
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.63E+005 
       Octanol/air (Koa) model:  7.03E+008 
   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 = 331.6234 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 338.4633 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   23.222 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   22.753 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.187500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    89.237495 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    18.713 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    18.493 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  63.27
      Log Koc:  1.801 

 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 = 1.875 (BCF = 75.02)
       log Kow used: 9.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.039E+011  hours   (4.329E+009 days)
    Half-Life from Model Lake : 1.133E+012  hours   (4.723E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00225         0.222        1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.8            2.88e+003    1000       
   Sediment  68.8            1.3e+004     0          
     Persistence Time: 4.69e+003 hr

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