ChemSpider 2D Image | tert-butyl isobutyl ether | C8H18O

tert-butyl isobutyl ether

  • Molecular FormulaC8H18O
  • Average mass130.228 Da
  • Monoisotopic mass130.135757 Da
  • ChemSpider ID105807

More details:

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

1-(1,1-Dimethylethoxy)-2-methylpropane
1-tert-Butoxy-2-methylpropane
251-347-1 [EINECS]
2-Methyl-1-[(2-methyl-2-propanyl)oxy]propan [German] [ACD/IUPAC Name]
2-Methyl-1-[(2-methyl-2-propanyl)oxy]propane [ACD/IUPAC Name]
2-Méthyl-1-[(2-méthyl-2-propanyl)oxy]propane [French] [ACD/IUPAC Name]
33021-02-2 [RN]
Isopropyl tert-butyl ether
Propane, 1-(1,1-dimethylethoxy)-2-methyl- [ACD/Index Name]
tert-butyl isobutyl ether
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

J663295D5W [DBID]
UNII:J663295D5W [DBID]
UNII-J663295D5W [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      744 (estimated with error: 68) NIST Spectra mainlib_2841
      748.8 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 90 C; CAS no: 33021022; Active phase: Methyl Silicone; Data type: Kovats RI; Authors: Boneva, S.; Toromanova-Petrova, P., Capillary gas chromatography of C1-C4 alkyl tert-butyl ethers, Chromatographia, 39(3/4), 1994, 224-227.) NIST Spectra nist ri
      750.2 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 100 C; CAS no: 33021022; Active phase: Methyl Silicone; Data type: Kovats RI; Authors: Boneva, S.; Toromanova-Petrova, P., Capillary gas chromatography of C1-C4 alkyl tert-butyl ethers, Chromatographia, 39(3/4), 1994, 224-227.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      763 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Start T: 60 C; CAS no: 33021022; Active phase: DB-5; Carrier gas: Nitrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Verevkin, S.P.; Krasnykh, E.L.; Vasiltsova, T.V.; Heintz, A., Determination of Ambient Temperature Vapor Pressures and Vaporization Enthalpies of Branched Ethers, J. Chem. Eng. Data, 48, 2003, 591-599.) 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: 117.0±8.0 °C at 760 mmHg
Vapour Pressure: 21.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.1±3.0 kJ/mol
Flash Point: 13.7±10.2 °C
Index of Refraction: 1.402
Molar Refractivity: 40.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 65.72
ACD/KOC (pH 5.5): 696.17
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 65.72
ACD/KOC (pH 7.4): 696.17
Polar Surface Area: 9 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 22.0±3.0 dyne/cm
Molar Volume: 167.4±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  106.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -67.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  32.9  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  352.1
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2450.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.72E-003  atm-m3/mole
   Group Method:   4.66E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.601E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -0.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.545
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1543
   Biowin2 (Non-Linear Model)     :   0.0181
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6906  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4967  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3946
   Biowin6 (MITI Non-Linear Model):   0.3740
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2931
 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):  4.15E+003 Pa (31.1 mm Hg)
  Log Koa (Koawin est  ): 3.545
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.23E-010 
       Octanol/air (Koa) model:  8.61E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.61E-008 
       Mackay model           :  5.79E-008 
       Octanol/air (Koa) model:  6.89E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.5604 E-12 cm3/molecule-sec
      Half-Life =     0.687 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.249 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.2E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.65
      Log Koc:  1.442 

 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 = 1.478 (BCF = 30.08)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  0.00466 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.308  hours
    Half-Life from Model Lake :        110  hours   (4.582 days)

 Removal In Wastewater Treatment:
    Total removal:              65.64  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     2.71  percent
    Total to Air:               62.87  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.67            16.5         1000       
   Water     39.8            900          1000       
   Soil      51.9            1.8e+003     1000       
   Sediment  0.627           8.1e+003     0          
     Persistence Time: 204 hr

Click to predict properties on the Chemicalize site


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