ChemSpider 2D Image | Methyl 3-oxo-2,5,8,11-tetraoxatridecan-13-oate | C10H18O7

Methyl 3-oxo-2,5,8,11-tetraoxatridecan-13-oate

  • Molecular FormulaC10H18O7
  • Average mass250.246 Da
  • Monoisotopic mass250.105255 Da
  • ChemSpider ID3381830

More details:

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

2,5,8,11-Tetraoxatridecan-13-oic acid, 3-oxo-, methyl ester [ACD/Index Name]
3-Oxo-2,5,8,11-tétraoxatridécan-13-oate de méthyle [French] [ACD/IUPAC Name]
Methyl 3-oxo-2,5,8,11-tetraoxatridecan-13-oate [ACD/IUPAC Name]
Methyl-3-oxo-2,5,8,11-tetraoxatridecan-13-oat [German] [ACD/IUPAC Name]
Dimethyl 2,2'-(2,2'-oxybis(ethane-2,1-diyl)bis(oxy))diacetate
methyl 2-(2-{2-[(methoxycarbonyl)methoxy]ethoxy}ethoxy)acetate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 313.3±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.4±3.0 kJ/mol
Flash Point: 134.5±23.8 °C
Index of Refraction: 1.434
Molar Refractivity: 57.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 0.00
ACD/LogD (pH 5.5): -0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 20.21
ACD/LogD (pH 7.4): -0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.21
Polar Surface Area: 80 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 36.1±3.0 dyne/cm
Molar Volume: 219.7±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) =  -1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  279.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  0.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00533  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.704e+005
       log Kow used: -1.40 (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 :   5.91E-011  atm-m3/mole
   Group Method:   1.09E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.738E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.40  (KowWin est)
  Log Kaw used:  -8.617  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.217
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0653
   Biowin2 (Non-Linear Model)     :   0.0645
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9006  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9154  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9568
   Biowin6 (MITI Non-Linear Model):   0.9233
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4048
 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):  0.748 Pa (0.00561 mm Hg)
  Log Koa (Koawin est  ): 7.217
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.01E-006 
       Octanol/air (Koa) model:  4.05E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000145 
       Mackay model           :  0.000321 
       Octanol/air (Koa) model:  0.000324 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.9988 E-12 cm3/molecule-sec
      Half-Life =     0.334 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.011 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000233 (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 :  2.697E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.975  days   
  Kb Half-Life at pH 7:      29.748  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.40 (estimated)

 Volatilization from Water:
    Henry LC:  5.91E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.567E+007  hours   (6.53E+005 days)
    Half-Life from Model Lake :  1.71E+008  hours   (7.123E+006 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       0.00139         8.02         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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