ChemSpider 2D Image | 3-{(3E,7E,11R)-6,11-Dihydroxy-4,8-dimethyl-11-[(2S)-2-methyl-5-oxotetrahydro-2-furanyl]-3,7-undecadien-1-yl}-5-methoxy-2(5H)-furanone | C23H34O7

3-{(3E,7E,11R)-6,11-Dihydroxy-4,8-dimethyl-11-[(2S)-2-methyl-5-oxotetrahydro-2-furanyl]-3,7-undecadien-1-yl}-5-methoxy-2(5H)-furanone

  • Molecular FormulaC23H34O7
  • Average mass422.512 Da
  • Monoisotopic mass422.230438 Da
  • ChemSpider ID9684861
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 4 defined stereocentres


More details:






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

2(3H)-Furanone, 5-[(1R,4E,8E)-11-(2,5-dihydro-5-methoxy-2-oxo-3-furanyl)-1,6-dihydroxy-4,8-dimethyl-4,8-undecadien-1-yl]dihydro-5-methyl-, (5S)- [ACD/Index Name]
3-{(3E,7E,11R)-6,11-Dihydroxy-4,8-dimethyl-11-[(2S)-2-methyl-5-oxotetrahydro-2-furanyl]-3,7-undecadien-1-yl}-5-methoxy-2(5H)-furanon [German] [ACD/IUPAC Name]
3-{(3E,7E,11R)-6,11-Dihydroxy-4,8-dimethyl-11-[(2S)-2-methyl-5-oxotetrahydro-2-furanyl]-3,7-undecadien-1-yl}-5-methoxy-2(5H)-furanone [ACD/IUPAC Name]
3-{(3E,7E,11R)-6,11-Dihydroxy-4,8-diméthyl-11-[(2S)-2-méthyl-5-oxotétrahydro-2-furanyl]-3,7-undécadién-1-yl}-5-méthoxy-2(5H)-furanone [French] [ACD/IUPAC Name]
irciformonin D

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

Density: 1.2±0.1 g/cm3
Boiling Point: 651.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 110.0±6.0 kJ/mol
Flash Point: 220.8±25.0 °C
Index of Refraction: 1.540
Molar Refractivity: 112.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 0.21
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 19.96
ACD/KOC (pH 5.5): 296.65
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 19.96
ACD/KOC (pH 7.4): 296.65
Polar Surface Area: 102 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 48.0±5.0 dyne/cm
Molar Volume: 357.0±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-016  (Modified Grain method)
    Subcooled liquid VP: 8.86E-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):  5.782
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  332.1 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 :   9.36E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.452E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -11.417  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.447
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6809
   Biowin2 (Non-Linear Model)     :   0.9047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6450  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7918  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7518
   Biowin6 (MITI Non-Linear Model):   0.4938
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0874
 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):  1.18E-011 Pa (8.86E-014 mm Hg)
  Log Koa (Koawin est  ): 14.447
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.54E+005 
       Octanol/air (Koa) model:  68.7 
   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 = 243.6468 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.527 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    93.393753 E-17 cm3/molecule-sec
      Half-Life =     0.012 Days (at 7E11 mol/cm3)
      Half-Life =     17.670 Min
   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    :  16.32
      Log Koc:  1.213 

 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 = 1.630 (BCF = 42.62)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  9.36E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.286E+010  hours   (5.357E+008 days)
    Half-Life from Model Lake : 1.403E+011  hours   (5.844E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       0.0106          0.23         1000       
   Water     19.4            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  0.471           8.1e+003     0          
     Persistence Time: 1.03e+003 hr




                    

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