ChemSpider 2D Image | 1,1'-oxybis(2,2-diethoxyethane) | C12H26O5

1,1'-oxybis(2,2-diethoxyethane)

  • Molecular FormulaC12H26O5
  • Average mass250.332 Da
  • Monoisotopic mass250.178024 Da
  • ChemSpider ID83612

More details:

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

1,1'-oxybis(2,2-diethoxyethane)
2-(2,2-Diethoxyethoxy)-1,1-diethoxyethan [German] [ACD/IUPAC Name]
2-(2,2-Diethoxyethoxy)-1,1-diethoxyethane [ACD/IUPAC Name]
2-(2,2-Diéthoxyéthoxy)-1,1-diéthoxyéthane [French] [ACD/IUPAC Name]
260-505-9 [EINECS]
56999-16-7 [RN]
Ethane, 2,2'-oxybis[1,1-diethoxy- [ACD/Index Name]
[56999-16-7] [RN]
1,1'-oxybis[2,2-diethoxyethane]
1,1-oxybis[2,2-diethoxyethane]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 291.3±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 50.9±3.0 kJ/mol
    Flash Point: 106.4±25.8 °C
    Index of Refraction: 1.425
    Molar Refractivity: 66.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 0
    ACD/LogP: 1.55
    ACD/LogD (pH 5.5): 1.54
    ACD/BCF (pH 5.5): 8.76
    ACD/KOC (pH 5.5): 164.53
    ACD/LogD (pH 7.4): 1.54
    ACD/BCF (pH 7.4): 8.76
    ACD/KOC (pH 7.4): 164.53
    Polar Surface Area: 46 Å2
    Polarizability: 26.3±0.5 10-24cm3
    Surface Tension: 29.2±3.0 dyne/cm
    Molar Volume: 259.2±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) =  0.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  276.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00827  (Modified Grain method)
    Subcooled liquid VP: 0.0114 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):  4773
       log Kow used: 0.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  92328 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.44E-010  atm-m3/mole
   Group Method:   4.99E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.707E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.81  (KowWin est)
  Log Kaw used:  -7.741  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.551
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.1084
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6026  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4379  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1715
   Biowin6 (MITI Non-Linear Model):   0.0583
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9442
 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):  1.52 Pa (0.0114 mm Hg)
  Log Koa (Koawin est  ): 8.551
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E-006 
       Octanol/air (Koa) model:  8.73E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.13E-005 
       Mackay model           :  0.000158 
       Octanol/air (Koa) model:  0.00694 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.1762 E-12 cm3/molecule-sec
      Half-Life =     0.190 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.285 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000115 (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]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.81 (estimated)

 Volatilization from Water:
    Henry LC:  4.44E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.086E+006  hours   (8.693E+004 days)
    Half-Life from Model Lake : 2.276E+007  hours   (9.484E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.0058          4.57         1000       
   Water     42.6            900          1000       
   Soil      57.3            1.8e+003     1000       
   Sediment  0.087           8.1e+003     0          
     Persistence Time: 1.02e+003 hr

    Click to predict properties on the Chemicalize site


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