ChemSpider 2D Image | 3-((2-(2-methoxyethoxy)ethoxy)methyl)-3-methyloxetane | C10H20O4

3-((2-(2-methoxyethoxy)ethoxy)methyl)-3-methyloxetane

  • Molecular FormulaC10H20O4
  • Average mass204.263 Da
  • Monoisotopic mass204.136154 Da
  • ChemSpider ID9485191

More details:

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

3-((2-(2-methoxyethoxy)ethoxy)methyl)-3-methyloxetane
3-{[2-(2-Methoxyethoxy)ethoxy]methyl}-3-methyloxetan [German] [ACD/IUPAC Name]
3-{[2-(2-Methoxyethoxy)ethoxy]methyl}-3-methyloxetane [ACD/IUPAC Name]
3-{[2-(2-Méthoxyéthoxy)éthoxy]méthyl}-3-méthyloxétane [French] [ACD/IUPAC Name]
531521-23-0 [RN]
Oxetane, 3-[[2-(2-methoxyethoxy)ethoxy]methyl]-3-methyl- [ACD/Index Name]
3-([2-(2-Methoxyethoxy)ethoxy]methyl)-3-methyloxetane
3-[[2-(2-Methoxyethoxy)ethoxy]methyl]-3-methyloxetane
COCCOCCOCC1(C)COC1
MFCD30531305

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 256.2±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.4±3.0 kJ/mol
    Flash Point: 89.8±27.2 °C
    Index of Refraction: 1.436
    Molar Refractivity: 53.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: -0.69
    ACD/LogD (pH 5.5): -0.11
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 20.69
    ACD/LogD (pH 7.4): -0.11
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 20.69
    Polar Surface Area: 37 Å2
    Polarizability: 21.1±0.5 10-24cm3
    Surface Tension: 34.1±3.0 dyne/cm
    Molar Volume: 203.1±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) =  0.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  245.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0354  (Modified Grain method)
    Subcooled liquid VP: 0.0542 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):  4.14e+004
       log Kow used: 0.00 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.17E-010  atm-m3/mole
   Group Method:   1.28E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.298E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.00  (KowWin est)
  Log Kaw used:  -7.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.887
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9231
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5010  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3606  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4653
   Biowin6 (MITI Non-Linear Model):   0.3227
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7964
 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):  7.23 Pa (0.0542 mm Hg)
  Log Koa (Koawin est  ): 7.887
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.15E-007 
       Octanol/air (Koa) model:  1.89E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.5E-005 
       Mackay model           :  3.32E-005 
       Octanol/air (Koa) model:  0.00151 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.9603 E-12 cm3/molecule-sec
      Half-Life =     0.268 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.212 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.41E-005 (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: 0.00 (estimated)

 Volatilization from Water:
    Henry LC:  3.17E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.64E+006  hours   (1.1E+005 days)
    Half-Life from Model Lake :  2.88E+007  hours   (1.2E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00437         6.42         1000       
   Water     45.8            900          1000       
   Soil      54.1            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 976 hr

    Click to predict properties on the Chemicalize site


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