ChemSpider 2D Image | (3S,4S,7Z)-7-[(4E,8E)-11-(3-Furyl)-4,8-dimethyl-4,8-undecadien-1-ylidene]-4-hydroxy-3-methyl-2-oxocanone | C25H36O4

(3S,4S,7Z)-7-[(4E,8E)-11-(3-Furyl)-4,8-dimethyl-4,8-undecadien-1-ylidene]-4-hydroxy-3-methyl-2-oxocanone

  • Molecular FormulaC25H36O4
  • Average mass400.551 Da
  • Monoisotopic mass400.261353 Da
  • ChemSpider ID555081
  • 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

(3S,4S,7Z)-7-[(4E,8E)-11-(3-Furyl)-4,8-dimethyl-4,8-undecadien-1-yliden]-4-hydroxy-3-methyl-2-oxocanon [German] [ACD/IUPAC Name]
(3S,4S,7Z)-7-[(4E,8E)-11-(3-Furyl)-4,8-dimethyl-4,8-undecadien-1-ylidene]-4-hydroxy-3-methyl-2-oxocanone [ACD/IUPAC Name]
(3S,4S,7Z)-7-[(4E,8E)-11-(3-Furyl)-4,8-diméthyl-4,8-undécadién-1-ylidène]-4-hydroxy-3-méthyl-2-oxocanone [French] [ACD/IUPAC Name]
2-Oxocanone, 7-[(4E,8E)-11-(3-furanyl)-4,8-dimethyl-4,8-undecadien-1-ylidene]-4-hydroxy-3-methyl-, (3S,4S,7Z)- [ACD/Index Name]
2-oxocanone, 7-[(4E,8E)-11-(3-furanyl)-4,8-dimethyl-4,8-undecadienylidene]-4-hydroxy-3-methyl-, (3R,4R,7Z)-
7-(11-Furan-3-yl-4,8-dimethyl-undeca-4,8-dienylidene)-4-hydroxy-3-methyl-oxocan-2-one
astakolactin
rel-(3R,4R,7Z)-7-[(4E,8E)-11-(3-furyl)-4,8-dimethylundeca-4,8-dien-1-ylidene]-4-hydroxy-3-methyloxocan-2-one

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

Density: 1.1±0.1 g/cm3
Boiling Point: 568.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.8±3.0 kJ/mol
Flash Point: 297.7±30.1 °C
Index of Refraction: 1.545
Molar Refractivity: 118.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.92
ACD/LogD (pH 5.5): 6.20
ACD/BCF (pH 5.5): 30316.69
ACD/KOC (pH 5.5): 56178.78
ACD/LogD (pH 7.4): 6.20
ACD/BCF (pH 7.4): 30316.69
ACD/KOC (pH 7.4): 56178.78
Polar Surface Area: 60 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 375.6±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) =  7.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.23E-013  (Modified Grain method)
    Subcooled liquid VP: 3.21E-011 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):  0.009709
       log Kow used: 7.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.064026 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.18E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.753E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.03  (KowWin est)
  Log Kaw used:  -5.767  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.797
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9444
   Biowin2 (Non-Linear Model)     :   0.9567
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5393  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5597  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3452
   Biowin6 (MITI Non-Linear Model):   0.0685
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1221
 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):  4.28E-009 Pa (3.21E-011 mm Hg)
  Log Koa (Koawin est  ): 12.797
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  701 
       Octanol/air (Koa) model:  1.54 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 383.8772 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.061 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   129.000000 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     12.793 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    :  1.636E+005
      Log Koc:  5.214 

 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 = 4.766 (BCF = 5.835e+004)
       log Kow used: 7.03 (estimated)

 Volatilization from Water:
    Henry LC:  4.18E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.804E+004  hours   (1168 days)
    Half-Life from Model Lake :  3.06E+005  hours   (1.275E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.86  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.08  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       0.00255         0.162        1000       
   Water     2.14            900          1000       
   Soil      28.9            1.8e+003     1000       
   Sediment  69              8.1e+003     0          
     Persistence Time: 3.02e+003 hr




                    

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