ChemSpider 2D Image | 3-{(3E,6E,8S,11R)-8,11-Dihydroxy-4,8-dimethyl-11-[(2S)-2-methyl-5-oxotetrahydro-2-furanyl]-3,6-undecadien-1-yl}-5-methoxy-2(5H)-furanone | C23H34O7

3-{(3E,6E,8S,11R)-8,11-Dihydroxy-4,8-dimethyl-11-[(2S)-2-methyl-5-oxotetrahydro-2-furanyl]-3,6-undecadien-1-yl}-5-methoxy-2(5H)-furanone

  • Molecular FormulaC23H34O7
  • Average mass422.512 Da
  • Monoisotopic mass422.230438 Da
  • ChemSpider ID9793425
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 4 defined stereocentres


More details:






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

2(3H)-Furanone, 5-[(1R,4S,5E,8E)-11-(2,5-dihydro-5-methoxy-2-oxo-3-furanyl)-1,4-dihydroxy-4,8-dimethyl-5,8-undecadien-1-yl]dihydro-5-methyl-, (5S)- [ACD/Index Name]
3-{(3E,6E,8S,11R)-8,11-Dihydroxy-4,8-dimethyl-11-[(2S)-2-methyl-5-oxotetrahydro-2-furanyl]-3,6-undecadien-1-yl}-5-methoxy-2(5H)-furanon [German] [ACD/IUPAC Name]
3-{(3E,6E,8S,11R)-8,11-Dihydroxy-4,8-dimethyl-11-[(2S)-2-methyl-5-oxotetrahydro-2-furanyl]-3,6-undecadien-1-yl}-5-methoxy-2(5H)-furanone [ACD/IUPAC Name]
3-{(3E,6E,8S,11R)-8,11-Dihydroxy-4,8-diméthyl-11-[(2S)-2-méthyl-5-oxotétrahydro-2-furanyl]-3,6-undécadién-1-yl}-5-méthoxy-2(5H)-furanone [French] [ACD/IUPAC Name]
irciformonin C

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

Density: 1.2±0.1 g/cm3
Boiling Point: 641.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.5±6.0 kJ/mol
Flash Point: 216.9±25.0 °C
Index of Refraction: 1.541
Molar Refractivity: 112.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 0.02
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 14.70
ACD/KOC (pH 5.5): 238.31
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 14.70
ACD/KOC (pH 7.4): 238.31
Polar Surface Area: 102 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 48.5±5.0 dyne/cm
Molar Volume: 356.9±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.51E-016  (Modified Grain method)
    Subcooled liquid VP: 1.48E-013 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):  6.954
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  296.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.93E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.405E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -11.489  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.419
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3383
   Biowin2 (Non-Linear Model)     :   0.3566
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2729  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5089  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7152
   Biowin6 (MITI Non-Linear Model):   0.3771
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4620
 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):  1.97E-011 Pa (1.48E-013 mm Hg)
  Log Koa (Koawin est  ): 14.419
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52E+005 
       Octanol/air (Koa) model:  64.4 
   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 = 208.1778 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 215.7778 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.617 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.595 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    50.962498 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    51.531250 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.540 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.534 Hrs (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    :  14.78
      Log Koc:  1.170 

 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 = 1.557 (BCF = 36.09)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  7.93E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.518E+010  hours   (6.323E+008 days)
    Half-Life from Model Lake : 1.656E+011  hours   (6.898E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       0.0172          0.375        1000       
   Water     19.7            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  0.385           8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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