ChemSpider 2D Image | (5S)-3-(1-Hydroxyoctyl)-5-methyl-2(5H)-furanone | C13H22O3

(5S)-3-(1-Hydroxyoctyl)-5-methyl-2(5H)-furanone

  • Molecular FormulaC13H22O3
  • Average mass226.312 Da
  • Monoisotopic mass226.156891 Da
  • ChemSpider ID9565406

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(5S)-3-(1-Hydroxyoctyl)-5-methyl-2(5H)-furanon [German] [ACD/IUPAC Name]
(5S)-3-(1-Hydroxyoctyl)-5-methyl-2(5H)-furanone [ACD/IUPAC Name]
(5S)-3-(1-Hydroxyoctyl)-5-méthyl-2(5H)-furanone [French] [ACD/IUPAC Name]
2(5H)-Furanone, 3-(1-hydroxyoctyl)-5-methyl-, (5S)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 382.4±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 73.0±6.0 kJ/mol
Flash Point: 159.7±13.7 °C
Index of Refraction: 1.486
Molar Refractivity: 63.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 212.66
ACD/KOC (pH 5.5): 1613.48
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 212.66
ACD/KOC (pH 7.4): 1613.48
Polar Surface Area: 47 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 219.7±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.72E-007  (Modified Grain method)
    Subcooled liquid VP: 2.8E-006 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):  1028
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  134.9 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 :   2.66E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.947E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -5.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.304
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0811
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2976  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1487  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8090
   Biowin6 (MITI Non-Linear Model):   0.8650
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6198
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000373 Pa (2.8E-006 mm Hg)
  Log Koa (Koawin est  ): 8.304
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00804 
       Octanol/air (Koa) model:  4.94E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.225 
       Mackay model           :  0.391 
       Octanol/air (Koa) model:  0.00394 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.4419 E-12 cm3/molecule-sec
      Half-Life =     0.216 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.596 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): 0.308 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  72.67
      Log Koc:  1.861 

 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 = 1.104 (BCF = 12.72)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.311E+004  hours   (1380 days)
    Half-Life from Model Lake : 3.614E+005  hours   (1.506E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.72  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       0.267           2.17         1000       
   Water     27.4            208          1000       
   Soil      72.2            416          1000       
   Sediment  0.13            1.87e+003    0          
     Persistence Time: 306 hr

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