ChemSpider 2D Image | Dimethyl 2,2'-oxydiacetate | C6H10O5

Dimethyl 2,2'-oxydiacetate

  • Molecular FormulaC6H10O5
  • Average mass162.141 Da
  • Monoisotopic mass162.052826 Da
  • ChemSpider ID174808

More details:

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

2,2'-Oxydiacétate de diméthyle [French] [ACD/IUPAC Name]
7040-23-5 [RN]
Acetic acid, 2,2'-oxybis-, dimethyl ester [ACD/Index Name]
Dimethyl 2,2'-oxydiacetate [ACD/IUPAC Name]
dimethyl 3-oxapentanedioate
Dimethyl-2,2'-oxydiacetat [German] [ACD/IUPAC Name]
[7040-23-5] [RN]
1107650-54-3 [RN]
Acetic acid, oxybis-, dimethyl ester
Acetic acid, oxydi-, dimethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-10584 [DBID]
BRN 1775710 [DBID]
CCRIS 4693 [DBID]
TL 150 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 211.3±15.0 °C at 760 mmHg
    Vapour Pressure: 0.2±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 44.8±3.0 kJ/mol
    Flash Point: 84.1±20.4 °C
    Index of Refraction: 1.413
    Molar Refractivity: 35.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.60
    ACD/LogD (pH 5.5): 0.43
    ACD/BCF (pH 5.5): 1.24
    ACD/KOC (pH 5.5): 40.64
    ACD/LogD (pH 7.4): 0.43
    ACD/BCF (pH 7.4): 1.24
    ACD/KOC (pH 7.4): 40.64
    Polar Surface Area: 62 Å2
    Polarizability: 13.9±0.5 10-24cm3
    Surface Tension: 33.9±3.0 dyne/cm
    Molar Volume: 140.9±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) =  -0.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  166.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -77.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.572e+005
       log Kow used: -0.85 (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:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-007  atm-m3/mole
   Group Method:   2.39E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.087E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.85  (KowWin est)
  Log Kaw used:  -4.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.149
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6714
   Biowin2 (Non-Linear Model)     :   0.9957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1126  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0620  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0184
   Biowin6 (MITI Non-Linear Model):   0.9715
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8154
 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):  220 Pa (1.65 mm Hg)
  Log Koa (Koawin est  ): 4.149
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E-008 
       Octanol/air (Koa) model:  3.46E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.93E-007 
       Mackay model           :  1.09E-006 
       Octanol/air (Koa) model:  2.77E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.9676 E-12 cm3/molecule-sec
      Half-Life =     2.696 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    32.350 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.92E-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 :  4.559E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.760  days   
  Kb Half-Life at pH 7:      17.598  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3044  hours   (126.8 days)
    Half-Life from Model Lake : 3.332E+004  hours   (1388 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.68            64.7         1000       
   Water     43.3            360          1000       
   Soil      53.9            720          1000       
   Sediment  0.0793          3.24e+003    0          
     Persistence Time: 427 hr

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