ChemSpider 2D Image | Fructone | C8H14O4

Fructone

  • Molecular FormulaC8H14O4
  • Average mass174.194 Da
  • Monoisotopic mass174.089203 Da
  • ChemSpider ID72995

More details:

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

(2-Méthyl-1,3-dioxolan-2-yl)acétate d'éthyle [French] [ACD/IUPAC Name]
1,3-Dioxolane-2-acetic acid, 2-methyl-, ethyl ester [ACD/Index Name]
229-114-0 [EINECS]
2-Methyl-1,3-dioxolane-2-acetic acid ethyl ester
6413-10-1 [RN]
Apple ketal
applinal
Ethyl (2-methyl-1,3-dioxolan-2-yl)acetate [ACD/IUPAC Name]
Ethyl 2-(2-methyl-1,3-dioxolan-2-yl)acetate
Ethyl 2-methyl-1,3-dioxolane-2-acetate
More...

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

130164 [DBID]
G5EXI4NID0 [DBID]
NSC 6537 [DBID]
01.10.6413 [DBID]
4477 [DBID]
AI3-06368 [DBID]
BRN 0130164 [DBID]
CCRIS 4693 [DBID]
NSC6537 [DBID]
UNII:G5EXI4NID0 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      Treat as potentially harmful. OU Chemical Safety Data (No longer updated) More details
  • Gas Chromatography

    • Retention Index (Kovats):

      1178 (estimated with error: 89) NIST Spectra mainlib_189824
      1123.1 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.35 mm; Column length: 40 m; Column type: Capillary; Start T: 100 C; CAS no: 6413101; Active phase: SE-30; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 779, 1997, 287-297.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 208.0±15.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.4±3.0 kJ/mol
Flash Point: 80.8±20.4 °C
Index of Refraction: 1.428
Molar Refractivity: 42.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.68
ACD/LogD (pH 5.5): 0.78
ACD/BCF (pH 5.5): 2.30
ACD/KOC (pH 5.5): 63.09
ACD/LogD (pH 7.4): 0.78
ACD/BCF (pH 7.4): 2.30
ACD/KOC (pH 7.4): 63.09
Polar Surface Area: 45 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 36.5±3.0 dyne/cm
Molar Volume: 163.3±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) =  1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  217.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.136  (Modified Grain method)
    Subcooled liquid VP: 0.137 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):  4555
       log Kow used: 1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27526 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.844E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (KowWin est)
  Log Kaw used:  -5.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.595
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0399
   Biowin2 (Non-Linear Model)     :   0.0186
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7250  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6525  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7473
   Biowin6 (MITI Non-Linear Model):   0.8174
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1880
 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):  18.3 Pa (0.137 mm Hg)
  Log Koa (Koawin est  ): 6.595
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64E-007 
       Octanol/air (Koa) model:  9.66E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.93E-006 
       Mackay model           :  1.31E-005 
       Octanol/air (Koa) model:  7.73E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.1211 E-12 cm3/molecule-sec
      Half-Life =     0.882 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.589 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.54E-006 (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]:
  Total Kb for pH > 8 at 25 deg C :  3.825E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.742  years  
  Kb Half-Life at pH 7:      57.424  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.301 (BCF = 2.001)
       log Kow used: 1.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6233  hours   (259.7 days)
    Half-Life from Model Lake : 6.811E+004  hours   (2838 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.721           21.2         1000       
   Water     41.2            900          1000       
   Soil      58              1.8e+003     1000       
   Sediment  0.0949          8.1e+003     0          
     Persistence Time: 793 hr

Click to predict properties on the Chemicalize site


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