ChemSpider 2D Image | 2(5H)-furanone, 4-[(1R)-2-[(1R,4S,7aR)-1-(1,5-dimethylhexyl)octahydro-4,7a-dimethyl-1H-inden-4-yl]-1-hydroxyethyl]-5-hydroxy- | C25H42O4

2(5H)-furanone, 4-[(1R)-2-[(1R,4S,7aR)-1-(1,5-dimethylhexyl)octahydro-4,7a-dimethyl-1H-inden-4-yl]-1-hydroxyethyl]-5-hydroxy-

  • Molecular FormulaC25H42O4
  • Average mass406.599 Da
  • Monoisotopic mass406.308319 Da
  • ChemSpider ID8154295
  • defined stereocentres - 5 of 7 defined stereocentres


More details:






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

2(5H)-furanone, 4-[(1R)-2-[(1R,4S,7aR)-1-(1,5-dimethylhexyl)octahydro-4,7a-dimethyl-1H-inden-4-yl]-1-hydroxyethyl]-5-hydroxy-
2(5H)-Furanone, 4-[(1R)-2-[(1R,4S,7aR)-1-[(1R)-1,5-dimethylhexyl]octahydro-4,7a-dimethyl-1H-inden-4-yl]-1-hydroxyethyl]-5-hydroxy- [ACD/Index Name]
4-[(1R)-2-{(1R,4S,7aR)-4,7a-Dimethyl-1-[(2R)-6-methyl-2-heptanyl]octahydro-1H-inden-4-yl}-1-hydroxyethyl]-5-hydroxy-2(5H)-furanon [German] [ACD/IUPAC Name]
4-[(1R)-2-{(1R,4S,7aR)-4,7a-Dimethyl-1-[(2R)-6-methyl-2-heptanyl]octahydro-1H-inden-4-yl}-1-hydroxyethyl]-5-hydroxy-2(5H)-furanone [ACD/IUPAC Name]
4-[(1R)-2-{(1R,4S,7aR)-4,7a-Diméthyl-1-[(2R)-6-méthyl-2-heptanyl]octahydro-1H-indén-4-yl}-1-hydroxyéthyl]-5-hydroxy-2(5H)-furanone [French] [ACD/IUPAC Name]
4-{(1R)-2-[(1R,4S,7aR)-4,7a-dimethyl-1-(6-methylheptan-2-yl)octahydro-1H-inden-4-yl]-1-hydroxyethyl}-5-hydroxyfuran-2(5H)-one
4-{(R)-2-[(3aR,4S)-1-((1R,2R)-1,5-Dimethyl-hexyl)-4,7a-dimethyl-octahydro-inden-4-yl]-1-hydroxy-ethyl}-5-hydroxy-5H-furan-2-one
CHEMBL109588

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

Density: 1.1±0.1 g/cm3
Boiling Point: 555.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.2±6.0 kJ/mol
Flash Point: 180.4±23.6 °C
Index of Refraction: 1.518
Molar Refractivity: 115.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.11
ACD/LogD (pH 5.5): 5.43
ACD/BCF (pH 5.5): 7853.05
ACD/KOC (pH 5.5): 21362.56
ACD/LogD (pH 7.4): 5.43
ACD/BCF (pH 7.4): 7826.29
ACD/KOC (pH 7.4): 21289.78
Polar Surface Area: 67 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 382.5±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) =  6.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-013  (Modified Grain method)
    Subcooled liquid VP: 2.39E-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):  0.003215
       log Kow used: 6.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14893 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.67E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.194E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.95  (KowWin est)
  Log Kaw used:  -6.635  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.585
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6777
   Biowin2 (Non-Linear Model)     :   0.5259
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3365  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4421  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4936
   Biowin6 (MITI Non-Linear Model):   0.1650
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7417
 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):  3.19E-009 Pa (2.39E-011 mm Hg)
  Log Koa (Koawin est  ): 13.585
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  941 
       Octanol/air (Koa) model:  9.44 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.4782 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.874 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   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    :  3081
      Log Koc:  3.489 

 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 = 4.654 (BCF = 4.506e+004)
       log Kow used: 6.95 (estimated)

 Volatilization from Water:
    Henry LC:  5.67E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.082E+005  hours   (8676 days)
    Half-Life from Model Lake : 2.272E+006  hours   (9.465E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.82  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.04  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       0.0264          1.87         1000       
   Water     2.15            900          1000       
   Soil      30.1            1.8e+003     1000       
   Sediment  67.7            8.1e+003     0          
     Persistence Time: 3.07e+003 hr




                    

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