ChemSpider 2D Image | Diethyl 2,2'-oxydiacetate | C8H14O5

Diethyl 2,2'-oxydiacetate

  • Molecular FormulaC8H14O5
  • Average mass190.194 Da
  • Monoisotopic mass190.084122 Da
  • ChemSpider ID212300

More details:






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

2,2'-Oxydiacétate de diéthyle [French] [ACD/IUPAC Name]
Acetic acid, 2,2'-oxybis-, diethyl ester [ACD/Index Name]
Diethyl 2,2'-oxydiacetate [ACD/IUPAC Name]
Diethyl-2,2'-oxydiacetat [German] [ACD/IUPAC Name]
6634-17-9 [RN]
7579-40-0 [RN]
diethyl 2,2-oxydiacetate
diethyl 2,2-oxydiacetate(WXC08433)
ethyl 2-(2-ethoxy-2-oxoethoxy)acetate
ETHYL 2-(ETHOXYCARBONYLMETHOXY)ACETATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC51816 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 248.9±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.6±3.0 kJ/mol
Flash Point: 103.1±20.4 °C
Index of Refraction: 1.424
Molar Refractivity: 44.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.66
ACD/LogD (pH 5.5): 1.08
ACD/BCF (pH 5.5): 3.86
ACD/KOC (pH 5.5): 91.55
ACD/LogD (pH 7.4): 1.08
ACD/BCF (pH 7.4): 3.86
ACD/KOC (pH 7.4): 91.55
Polar Surface Area: 62 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 173.9±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) =  0.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  207.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -54.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.244  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.795e+004
       log Kow used: 0.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4585e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.32E-007  atm-m3/mole
   Group Method:   4.35E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.609E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.13  (KowWin est)
  Log Kaw used:  -4.753  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.883
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6580
   Biowin2 (Non-Linear Model)     :   0.9936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0506  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0215  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0337
   Biowin6 (MITI Non-Linear Model):   0.9728
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8674
 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):  30 Pa (0.225 mm Hg)
  Log Koa (Koawin est  ): 4.883
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E-007 
       Octanol/air (Koa) model:  1.87E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.61E-006 
       Mackay model           :  8E-006 
       Octanol/air (Koa) model:  1.5E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.8557 E-12 cm3/molecule-sec
      Half-Life =     1.560 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.722 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.81E-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 :  4.306E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.863  days   
  Kb Half-Life at pH 7:      18.632  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.13 (estimated)

 Volatilization from Water:
    Henry LC:  4.32E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1871  hours   (77.94 days)
    Half-Life from Model Lake : 2.052E+004  hours   (855.1 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.67            37.4         1000       
   Water     44.6            360          1000       
   Soil      52.7            720          1000       
   Sediment  0.0826          3.24e+003    0          
     Persistence Time: 389 hr




                    

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