ChemSpider 2D Image | (2E,5E)-2-[3-Hydroxy-3-(2-hydroxy-5-oxo-2,5-dihydro-3-furanyl)propylidene]-8-[(1R,2R)-1-isopropenyl-2-methylcyclopentyl]-6-methyl-5-octenal | C25H36O5

(2E,5E)-2-[3-Hydroxy-3-(2-hydroxy-5-oxo-2,5-dihydro-3-furanyl)propylidene]-8-[(1R,2R)-1-isopropenyl-2-methylcyclopentyl]-6-methyl-5-octenal

  • Molecular FormulaC25H36O5
  • Average mass416.550 Da
  • Monoisotopic mass416.256287 Da
  • ChemSpider ID8540064
  • 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

(2E,5E)-2-[3-Hydroxy-3-(2-hydroxy-5-oxo-2,5-dihydro-3-furanyl)propyliden]-8-[(1R,2R)-1-isopropenyl-2-methylcyclopentyl]-6-methyl-5-octenal [German] [ACD/IUPAC Name]
(2E,5E)-2-[3-Hydroxy-3-(2-hydroxy-5-oxo-2,5-dihydro-3-furanyl)propylidene]-8-[(1R,2R)-1-isopropenyl-2-methylcyclopentyl]-6-methyl-5-octenal [ACD/IUPAC Name]
(2E,5E)-2-[3-Hydroxy-3-(2-hydroxy-5-oxo-2,5-dihydro-3-furanyl)propylidène]-8-[(1R,2R)-1-isopropényl-2-méthylcyclopentyl]-6-méthyl-5-octénal [French] [ACD/IUPAC Name]
5-Octenal, 2-[3-(2,5-dihydro-2-hydroxy-5-oxo-3-furanyl)-3-hydroxypropylidene]-6-methyl-8-[(1R,2R)-2-methyl-1-(1-methylethenyl)cyclopentyl]-, (2E,5E)- [ACD/Index Name]
luffariellin B

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

Density: 1.1±0.1 g/cm3
Boiling Point: 621.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.5±6.0 kJ/mol
Flash Point: 206.6±25.0 °C
Index of Refraction: 1.538
Molar Refractivity: 117.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.51
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 787.80
ACD/KOC (pH 5.5): 4119.54
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 784.83
ACD/KOC (pH 7.4): 4104.00
Polar Surface Area: 84 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 375.5±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) =  6.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.8E-015  (Modified Grain method)
    Subcooled liquid VP: 7.61E-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):  0.0124
       log Kow used: 6.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.2792 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.51E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.122E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.19  (KowWin est)
  Log Kaw used:  -9.734  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.924
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1416
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5490  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7778  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9305
   Biowin6 (MITI Non-Linear Model):   0.6892
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1384
 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):  1.01E-010 Pa (7.61E-013 mm Hg)
  Log Koa (Koawin est  ): 15.924
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.96E+004 
       Octanol/air (Koa) model:  2.06E+003 
   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 = 241.7628 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.531 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    52.714249 E-17 cm3/molecule-sec
      Half-Life =     0.022 Days (at 7E11 mol/cm3)
      Half-Life =     31.305 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    :  418
      Log Koc:  2.621 

 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 = 4.069 (BCF = 1.173e+004)
       log Kow used: 6.19 (estimated)

 Volatilization from Water:
    Henry LC:  4.51E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.65E+008  hours   (1.104E+007 days)
    Half-Life from Model Lake :  2.89E+009  hours   (1.204E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.81  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.04  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       0.00626         0.35         1000       
   Water     3.39            900          1000       
   Soil      33.3            1.8e+003     1000       
   Sediment  63.3            8.1e+003     0          
     Persistence Time: 2.63e+003 hr




                    

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