ChemSpider 2D Image | 1-tert-Butoxybutane | C8H18O

1-tert-Butoxybutane

  • Molecular FormulaC8H18O
  • Average mass130.228 Da
  • Monoisotopic mass130.135757 Da
  • ChemSpider ID120541

More details:

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

1-[(2-Methyl-2-propanyl)oxy]butan [German] [ACD/IUPAC Name]
1-[(2-Methyl-2-propanyl)oxy]butane [ACD/IUPAC Name]
1-[(2-Méthyl-2-propanyl)oxy]butane [French] [ACD/IUPAC Name]
1-tert-Butoxybutane
Butane, 1-(1,1-dimethylethoxy)- [ACD/Index Name]
Butyl tert-butyl ether
1-(1,1 -Dimethylethoxy)butane
1-(1,1-Dimethylethoxy)butane
1-(TERT-BUTOXY)BUTANE
1-[(2-methylpropan-2-yl)oxy]butane
More...

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

  • Gas Chromatography

    • Retention Index (Kovats):

      796 (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: 1000631; 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
      796.2 (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: 1000631; 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

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 126.1±8.0 °C at 760 mmHg
Vapour Pressure: 14.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.9±3.0 kJ/mol
Flash Point: 19.0±10.2 °C
Index of Refraction: 1.404
Molar Refractivity: 40.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.74
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 85.15
ACD/KOC (pH 5.5): 837.97
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 85.15
ACD/KOC (pH 7.4): 837.97
Polar Surface Area: 9 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 22.9±3.0 dyne/cm
Molar Volume: 167.0±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) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  120.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -55.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  18.2  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  304.7
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1462.3 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:   3.88E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.024E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -0.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.615
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2627
   Biowin2 (Non-Linear Model)     :   0.1044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9889  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7657  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5437
   Biowin6 (MITI Non-Linear Model):   0.6045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3134
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.27E+003 Pa (17 mm Hg)
  Log Koa (Koawin est  ): 3.615
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E-009 
       Octanol/air (Koa) model:  1.01E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.78E-008 
       Mackay model           :  1.06E-007 
       Octanol/air (Koa) model:  8.09E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.7728 E-12 cm3/molecule-sec
      Half-Life =     0.777 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.319 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.68E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  32.99
      Log Koc:  1.518 

 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 = 1.535 (BCF = 34.27)
       log Kow used: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  0.00388 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.337  hours
    Half-Life from Model Lake :      110.3  hours   (4.595 days)

 Removal In Wastewater Treatment:
    Total removal:              61.74  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     3.16  percent
    Total to Air:               58.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.72            18.6         1000       
   Water     33.1            360          1000       
   Soil      58.7            720          1000       
   Sediment  0.46            3.24e+003    0          
     Persistence Time: 193 hr

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