ChemSpider 2D Image | 5-Decyl-5-hydroxy-3,4-dimethyl-2(5H)-furanone | C16H28O3

5-Decyl-5-hydroxy-3,4-dimethyl-2(5H)-furanone

  • Molecular FormulaC16H28O3
  • Average mass268.392 Da
  • Monoisotopic mass268.203857 Da
  • ChemSpider ID291231

More details:






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

2(5H)-Furanone, 5-decyl-5-hydroxy-3,4-dimethyl- [ACD/Index Name]
5-Decyl-5-hydroxy-3,4-dimethyl-2(5H)-furanon [German] [ACD/IUPAC Name]
5-Decyl-5-hydroxy-3,4-dimethyl-2(5H)-furanone [ACD/IUPAC Name]
5-Décyl-5-hydroxy-3,4-diméthyl-2(5H)-furanone [French] [ACD/IUPAC Name]
5-Decyl-5-hydroxy-3,4-dimethylfuran-2(5H)-one
71190-95-9 [RN]

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

NSC308923 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 410.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 76.6±6.0 kJ/mol
Flash Point: 164.9±20.1 °C
Index of Refraction: 1.482
Molar Refractivity: 77.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.43
ACD/LogD (pH 5.5): 4.54
ACD/BCF (pH 5.5): 1670.88
ACD/KOC (pH 5.5): 7056.31
ACD/LogD (pH 7.4): 4.54
ACD/BCF (pH 7.4): 1667.43
ACD/KOC (pH 7.4): 7041.75
Polar Surface Area: 47 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 270.6±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) =  5.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.4E-008  (Modified Grain method)
    Subcooled liquid VP: 3.96E-007 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):  0.6548
       log Kow used: 5.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.893 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.35E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.834E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.81  (KowWin est)
  Log Kaw used:  -5.522  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.332
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7184
   Biowin2 (Non-Linear Model)     :   0.9676
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8325  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8051  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7710
   Biowin6 (MITI Non-Linear Model):   0.8244
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3512
 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):  5.28E-005 Pa (3.96E-007 mm Hg)
  Log Koa (Koawin est  ): 11.332
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0568 
       Octanol/air (Koa) model:  0.0527 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.672 
       Mackay model           :  0.82 
       Octanol/air (Koa) model:  0.808 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.4850 E-12 cm3/molecule-sec
      Half-Life =     0.196 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.356 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): 0.746 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  385.4
      Log Koc:  2.586 

 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 = 2.776 (BCF = 597.6)
       log Kow used: 5.81 (estimated)

 Volatilization from Water:
    Henry LC:  7.35E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.305E+004  hours   (543.8 days)
    Half-Life from Model Lake : 1.425E+005  hours   (5938 days)

 Removal In Wastewater Treatment:
    Total removal:              91.15  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.38  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       0.0998          2.08         1000       
   Water     8.97            360          1000       
   Soil      41.8            720          1000       
   Sediment  49.1            3.24e+003    0          
     Persistence Time: 891 hr




                    

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