ChemSpider 2D Image | 5-(2,5-Dihydroxyphenyl)-3-(4-methyl-3-penten-1-yl)-2(5H)-furanone | C16H18O4

5-(2,5-Dihydroxyphenyl)-3-(4-methyl-3-penten-1-yl)-2(5H)-furanone

  • Molecular FormulaC16H18O4
  • Average mass274.312 Da
  • Monoisotopic mass274.120514 Da
  • ChemSpider ID17245247

More details:

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Natural Product Updates

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

2(5H)-Furanone, 5-(2,5-dihydroxyphenyl)-3-(4-methyl-3-penten-1-yl)- [ACD/Index Name]
5-(2,5-Dihydroxyphenyl)-3-(4-methyl-3-penten-1-yl)-2(5H)-furanon [German] [ACD/IUPAC Name]
5-(2,5-Dihydroxyphenyl)-3-(4-methyl-3-penten-1-yl)-2(5H)-furanone [ACD/IUPAC Name]
5-(2,5-Dihydroxyphényl)-3-(4-méthyl-3-pentén-1-yl)-2(5H)-furanone [French] [ACD/IUPAC Name]
3-(4-methyl-3-pentenyl)-5-(2,5-dihydroxyphenyl)-2(5H)-furanone
5-(2,5-dihydroxyphenyl)-3-(4-methylpent-3-en-1-yl)furan-2(5H)-one
FORNICIN A
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL469400/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 454.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.2±3.0 kJ/mol
Flash Point: 167.9±22.2 °C
Index of Refraction: 1.586
Molar Refractivity: 75.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.17
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 53.01
ACD/KOC (pH 5.5): 596.93
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 52.64
ACD/KOC (pH 7.4): 592.74
Polar Surface Area: 67 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 225.6±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.52E-010  (Modified Grain method)
    Subcooled liquid VP: 2.13E-008 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):  181
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  359.73 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Phenols
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.101E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -10.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.938
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0227
   Biowin2 (Non-Linear Model)     :   0.9934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8459  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7603  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4952
   Biowin6 (MITI Non-Linear Model):   0.4030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6620
 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):  2.84E-006 Pa (2.13E-008 mm Hg)
  Log Koa (Koawin est  ): 13.938
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06 
       Octanol/air (Koa) model:  21.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 176.5839 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.727 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    50.393749 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     32.747 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.236E+004
      Log Koc:  4.349 

 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 = 1.608 (BCF = 40.52)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.82E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.439E+009  hours   (1.433E+008 days)
    Half-Life from Model Lake : 3.751E+010  hours   (1.563E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       0.000253        0.397        1000       
   Water     16.9            360          1000       
   Soil      82.8            720          1000       
   Sediment  0.283           3.24e+003    0          
     Persistence Time: 771 hr

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