ChemSpider 2D Image | Isopropyl t-butyl ether | C7H16O

Isopropyl t-butyl ether

  • Molecular FormulaC7H16O
  • Average mass116.201 Da
  • Monoisotopic mass116.120117 Da
  • ChemSpider ID26504

More details:






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

17348-59-3 [RN]
241-373-1 [EINECS]
2-Isopropoxy-2-methylpropan [German] [ACD/IUPAC Name]
2-Isopropoxy-2-methylpropane [ACD/IUPAC Name]
2-Isopropoxy-2-méthylpropane [French] [ACD/IUPAC Name]
2-Methyl-2-(1-methylethoxy)propane
Ether, tert-butyl isopropyl
Ether, tert-butyl isopropyl (6CI,7CI,8CI)
Isopropyl t-butyl ether
Isopropyl tert-butyl ether
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1731810 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      644 (estimated with error: 68) NIST Spectra mainlib_60738
      643.5 (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: 17348593; 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
      644.6 (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: 17348593; 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
      665 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 120 C; CAS no: 17348593; Active phase: SE-30; Carrier gas: N2; Substrate: Supelcoport; Data type: Kovats RI; Authors: Garcia-Raso, A.; Martinez-Castro, I.; Paez, M.I.; Sanz, J.; Garcia-Raso, J.; Saura-Calixto, F., Gas Chromatographic Behaviour of Carbohydrate Trimethylsilyl Ethers. I. Aldopentoses, J. Chromatogr., 398, 1987, 9-20.) NIST Spectra nist ri
      631 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 17348593; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      636 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 17348593; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      720 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Start T: 120 C; CAS no: 17348593; Active phase: Carbowax 20M; Carrier gas: N2; Substrate: Supelcoport; Data type: Kovats RI; Authors: Garcia-Raso, A.; Martinez-Castro, I.; Paez, M.I.; Sanz, J.; Garcia-Raso, J.; Saura-Calixto, F., Gas Chromatographic Behaviour of Carbohydrate Trimethylsilyl Ethers. I. Aldopentoses, J. Chromatogr., 398, 1987, 9-20.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      665 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 17348593; Active phase: Squalane; Data type: Normal alkane RI; Authors: Chen, H.-F., Quantitative prediction of gas chromatography retention indices with support vector machines, radial basis neutral networks and multiple linear regression, Anal. Chim. Acta, 609, 2008, 24-36.) NIST Spectra nist ri
      668 (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: 17348593; 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

Density: 0.8±0.1 g/cm3
Boiling Point: 87.6±0.0 °C at 760 mmHg
Vapour Pressure: 71.2±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.4±3.0 kJ/mol
Flash Point: -0.6±10.2 °C
Index of Refraction: 1.395
Molar Refractivity: 36.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 24.63
ACD/KOC (pH 5.5): 344.87
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 24.63
ACD/KOC (pH 7.4): 344.87
Polar Surface Area: 9 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 21.0±3.0 dyne/cm
Molar Volume: 150.9±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) =  2.34
    Log Kow (Exper. database match) =  2.14
       Exper. Ref:  Bintein,S et al. (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  82.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -80.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  71.3  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -88 deg C
    BP  (exp database):  87.6 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1541
       log Kow used: 2.14 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  500 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7530.3 mg/L
    Wat Sol (Exper. database match) =  500.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-003  atm-m3/mole
   Group Method:   4.55E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.075E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (exp database)
  Log Kaw used:  -0.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1609
   Biowin2 (Non-Linear Model)     :   0.0220
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7216  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5169  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3869
   Biowin6 (MITI Non-Linear Model):   0.3682
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3191
 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):  9.16E+003 Pa (68.7 mm Hg)
  Log Koa (Koawin est  ): 2.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.28E-010 
       Octanol/air (Koa) model:  2.33E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.18E-008 
       Mackay model           :  2.62E-008 
       Octanol/air (Koa) model:  1.87E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.5966 E-12 cm3/molecule-sec
      Half-Life =     0.787 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.440 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.9E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.99
      Log Koc:  1.176 

 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 = 0.948 (BCF = 8.867)
       log Kow used: 2.14 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00455 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.239  hours
    Half-Life from Model Lake :      103.9  hours   (4.329 days)

 Removal In Wastewater Treatment:
    Total removal:              64.69  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     1.19  percent
    Total to Air:               63.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       14              18.9         1000       
   Water     63.2            900          1000       
   Soil      22.5            1.8e+003     1000       
   Sediment  0.291           8.1e+003     0          
     Persistence Time: 129 hr




                    

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