ChemSpider 2D Image | Ethylidene diacetate | C6H10O4

Ethylidene diacetate

  • Molecular FormulaC6H10O4
  • Average mass146.141 Da
  • Monoisotopic mass146.057907 Da
  • ChemSpider ID21106538

More details:



Featured data source



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

1,1-diacetoxyethane
1,1-Ethandiyl-diacetat [German] [ACD/IUPAC Name]
1,1-Ethanediol Diacetate
1,1-Ethanediol, diacetate [ACD/Index Name]
1,1-Ethanediyl diacetate [ACD/IUPAC Name]
542-10-9 [RN]
Acetaldehyde diacetate
Diacétate de 1,1-éthanediyle [French] [ACD/IUPAC Name]
Ethane-1,1-diyl diacetate
Ethylidene diacetate [Wiki]
More...

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

AI3-24218 [DBID]
NSC 8852 [DBID]
NSC8852 [DBID]
ZINC01648271 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      888 (estimated with error: 47) NIST Spectra mainlib_231307, replib_4355
      786 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 542109; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      789 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 542109; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 168.0±0.0 °C at 760 mmHg
Vapour Pressure: 1.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.4±3.0 kJ/mol
Flash Point: 78.2±18.2 °C
Index of Refraction: 1.409
Molar Refractivity: 33.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.04
ACD/LogD (pH 5.5): 0.51
ACD/BCF (pH 5.5): 1.45
ACD/KOC (pH 5.5): 45.41
ACD/LogD (pH 7.4): 0.51
ACD/BCF (pH 7.4): 1.45
ACD/KOC (pH 7.4): 45.41
Polar Surface Area: 53 Å2
Polarizability: 13.2±0.5 10-24cm3
Surface Tension: 30.8±3.0 dyne/cm
Molar Volume: 134.9±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) =  0.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  130.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -106.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  18.9 deg C
    BP  (exp database):  169 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.111e+004
       log Kow used: 0.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1835e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.54E-007  atm-m3/mole
   Group Method:   3.01E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.671E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.33  (KowWin est)
  Log Kaw used:  -4.645  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.975
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0263
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1566  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0948  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9154
   Biowin6 (MITI Non-Linear Model):   0.9592
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7752
 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):  199 Pa (1.49 mm Hg)
  Log Koa (Koawin est  ): 4.975
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E-008 
       Octanol/air (Koa) model:  2.32E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.45E-007 
       Mackay model           :  1.21E-006 
       Octanol/air (Koa) model:  1.85E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.2180 E-12 cm3/molecule-sec
      Half-Life =     2.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.598 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.77E-007 (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 :  2.158E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.717  days   
  Kb Half-Life at pH 7:      37.167  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.33 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      236.4  hours   (9.849 days)
    Half-Life from Model Lake :       2680  hours   (111.7 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.1             49.2         1000       
   Water     45.7            360          1000       
   Soil      50.2            720          1000       
   Sediment  0.0852          3.24e+003    0          
     Persistence Time: 356 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form