ChemSpider 2D Image | 1-[(3R,4S,5S)-5-Hydroxy-4-methyltetrahydro-3-furanyl]ethanone | C7H12O3

1-[(3R,4S,5S)-5-Hydroxy-4-methyltetrahydro-3-furanyl]ethanone

  • Molecular FormulaC7H12O3
  • Average mass144.168 Da
  • Monoisotopic mass144.078644 Da
  • ChemSpider ID16737607

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1-[(3R,4S,5S)-5-Hydroxy-4-methyltetrahydro-3-furanyl]ethanon [German] [ACD/IUPAC Name]
1-[(3R,4S,5S)-5-Hydroxy-4-methyltetrahydro-3-furanyl]ethanone [ACD/IUPAC Name]
1-[(3R,4S,5S)-5-Hydroxy-4-méthyltétrahydro-3-furanyl]éthanone [French] [ACD/IUPAC Name]
1-[(3R,4S,5S)-5-Hydroxy-4-methyltetrahydrofuran-3-yl]ethanone
Ethanone, 1-[(3R,4S,5S)-tetrahydro-5-hydroxy-4-methyl-3-furanyl]- [ACD/Index Name]
27098-03-9 [RN]
botryodiplodin

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

Density: 1.1±0.1 g/cm3
Boiling Point: 249.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 56.5±6.0 kJ/mol
Flash Point: 101.4±20.8 °C
Index of Refraction: 1.468
Molar Refractivity: 35.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.77
ACD/LogD (pH 5.5): -0.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.54
ACD/LogD (pH 7.4): -0.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.54
Polar Surface Area: 47 Å2
Polarizability: 14.1±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 128.0±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) =  -1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  232.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00852  (Modified Grain method)
    Subcooled liquid VP: 0.0092 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):  1e+006
       log Kow used: -1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.75E-012  atm-m3/mole
   Group Method:   2.13E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.616E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.32  (KowWin est)
  Log Kaw used:  -9.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.629
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4971
   Biowin2 (Non-Linear Model)     :   0.1415
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0094  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7372  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6215
   Biowin6 (MITI Non-Linear Model):   0.4953
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1589
 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):  1.23 Pa (0.0092 mm Hg)
  Log Koa (Koawin est  ): 8.629
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.45E-006 
       Octanol/air (Koa) model:  0.000104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.83E-005 
       Mackay model           :  0.000196 
       Octanol/air (Koa) model:  0.00829 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.1998 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.244 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000142 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.75E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.556E+008  hours   (1.065E+007 days)
    Half-Life from Model Lake : 2.789E+009  hours   (1.162E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       6.48e-005       4.49         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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