ChemSpider 2D Image | 1-tert-butoxy-2-methoxyethane | C7H16O2

1-tert-butoxy-2-methoxyethane

  • Molecular FormulaC7H16O2
  • Average mass132.201 Da
  • Monoisotopic mass132.115036 Da
  • ChemSpider ID95044

More details:

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

1,1-Dimethyl-1-(2-methoxyethoxy)ethane
1-tert-butoxy-2-methoxyethane
2-(2-Methoxyethoxy)-2-methylpropan [German] [ACD/IUPAC Name]
2-(2-Methoxyethoxy)-2-methylpropane [ACD/IUPAC Name]
2-(2-Méthoxyéthoxy)-2-méthylpropane [French] [ACD/IUPAC Name]
266-463-8 [EINECS]
66728-50-5 [RN]
Propane, 2-(2-methoxyethoxy)-2-methyl- [ACD/Index Name]
2,2-dimethyl-3,6-dioxaheptane
68141-05-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Gas Chromatography

    • Retention Index (Kovats):

      784 (estimated with error: 68) NIST Spectra mainlib_108217, replib_239252

    • Retention Index (Linear):

      844 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 280 C; End time: 5 min; CAS no: 66728505; Active phase: HP-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Solina, M.; Baumgartner, P.; Johnson, R.L.; Whitfield, F.B., Volatile aroma components of soy protein isolate and acid-hydrolysed vegetable protein, Food Chem., 90, 2005, 861-873.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 123.0±8.0 °C at 760 mmHg
Vapour Pressure: 16.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.6±3.0 kJ/mol
Flash Point: 12.9±18.0 °C
Index of Refraction: 1.399
Molar Refractivity: 37.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.79
ACD/LogD (pH 5.5): 0.98
ACD/BCF (pH 5.5): 3.28
ACD/KOC (pH 5.5): 81.50
ACD/LogD (pH 7.4): 0.98
ACD/BCF (pH 7.4): 3.28
ACD/KOC (pH 7.4): 81.50
Polar Surface Area: 18 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 23.4±3.0 dyne/cm
Molar Volume: 156.9±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) =  1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  121.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -50.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  17.5  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9302
       log Kow used: 1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  96202 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.13E-005  atm-m3/mole
   Group Method:   3.08E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.272E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (KowWin est)
  Log Kaw used:  -2.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.043
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1940
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6776  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4841  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4899
   Biowin6 (MITI Non-Linear Model):   0.4577
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2790
 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):  2.19E+003 Pa (16.4 mm Hg)
  Log Koa (Koawin est  ): 4.043
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37E-009 
       Octanol/air (Koa) model:  2.71E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.96E-008 
       Mackay model           :  1.1E-007 
       Octanol/air (Koa) model:  2.17E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.2732 E-12 cm3/molecule-sec
      Half-Life =     0.657 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.887 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.97E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.795
      Log Koc:  0.254 

 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 = 0.189 (BCF = 1.546)
       log Kow used: 1.15 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      219.7  hours   (9.156 days)
    Half-Life from Model Lake :       2494  hours   (103.9 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.16            15.8         1000       
   Water     47.3            900          1000       
   Soil      51.4            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 602 hr

Click to predict properties on the Chemicalize site


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