ChemSpider 2D Image | 5-(2,5-Dihydroxyphenyl)-3-[(3E)-4,8-dimethyl-3,7-nonadien-1-yl]-5-methoxy-2(5H)-furanone | C22H28O5

5-(2,5-Dihydroxyphenyl)-3-[(3E)-4,8-dimethyl-3,7-nonadien-1-yl]-5-methoxy-2(5H)-furanone

  • Molecular FormulaC22H28O5
  • Average mass372.455 Da
  • Monoisotopic mass372.193665 Da
  • ChemSpider ID17245246
  • Double-bond stereo - Double-bond stereo


More details:






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

2(5H)-Furanone, 5-(2,5-dihydroxyphenyl)-3-[(3E)-4,8-dimethyl-3,7-nonadien-1-yl]-5-methoxy- [ACD/Index Name]
5-(2,5-Dihydroxyphenyl)-3-[(3E)-4,8-dimethyl-3,7-nonadien-1-yl]-5-methoxy-2(5H)-furanon [German] [ACD/IUPAC Name]
5-(2,5-Dihydroxyphenyl)-3-[(3E)-4,8-dimethyl-3,7-nonadien-1-yl]-5-methoxy-2(5H)-furanone [ACD/IUPAC Name]
5-(2,5-Dihydroxyphényl)-3-[(3E)-4,8-diméthyl-3,7-nonadién-1-yl]-5-méthoxy-2(5H)-furanone [French] [ACD/IUPAC Name]
3-(4,8-dimethyl-3,7-nonadienyl)-5-(2,5-dihydroxyphenyl)-5-methoxy-2(5H)-furanone
5-(2,5-dihydroxyphenyl)-3-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-5-methoxyfuran-2(5H)-one
Fornicin B

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

Density: 1.2±0.1 g/cm3
Boiling Point: 583.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.4±3.0 kJ/mol
Flash Point: 201.1±23.6 °C
Index of Refraction: 1.576
Molar Refractivity: 104.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 602.62
ACD/KOC (pH 5.5): 3400.53
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 598.40
ACD/KOC (pH 7.4): 3376.69
Polar Surface Area: 76 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 49.9±5.0 dyne/cm
Molar Volume: 315.8±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) =  6.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.87E-013  (Modified Grain method)
    Subcooled liquid VP: 1.3E-010 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):  0.05942
       log Kow used: 6.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.8741 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.141E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.40  (KowWin est)
  Log Kaw used:  -12.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.639
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4447
   Biowin2 (Non-Linear Model)     :   0.1771
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4083  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4555  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3879
   Biowin6 (MITI Non-Linear Model):   0.0936
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1433
 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):  1.73E-008 Pa (1.3E-010 mm Hg)
  Log Koa (Koawin est  ): 18.639
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  173 
       Octanol/air (Koa) model:  1.07E+006 
   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 = 260.8754 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.520 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    87.137497 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.938 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    :  6.919E+004
      Log Koc:  4.840 

 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 = 3.774 (BCF = 5948)
       log Kow used: 6.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.014E+010  hours   (3.339E+009 days)
    Half-Life from Model Lake : 8.742E+011  hours   (3.643E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.28  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.51  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       0.000459        0.239        1000       
   Water     2.39            900          1000       
   Soil      42.5            1.8e+003     1000       
   Sediment  55.1            8.1e+003     0          
     Persistence Time: 3.6e+003 hr




                    

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