ChemSpider 2D Image | Isobutyl methyl ether | C5H12O

Isobutyl methyl ether

  • Molecular FormulaC5H12O
  • Average mass88.148 Da
  • Monoisotopic mass88.088814 Da
  • ChemSpider ID11749

More details:






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

1-Methoxy-2-methylpropan [German] [ACD/IUPAC Name]
1-Methoxy-2-methylpropane [ACD/IUPAC Name]
1-Méthoxy-2-méthylpropane [French] [ACD/IUPAC Name]
Isobutyl methyl ether
methyl 2-methylpropyl ether
Propane, 1-methoxy-2-methyl- [ACD/Index Name]
107-98-2 [RN]
1-methoxy-2-methyl-propane
1-methoxypropan-2-ol
4-01-00-01593 [Beilstein]
More...

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

AI3-15573 [DBID]
BRN 1730971 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      530 (estimated with error: 68) NIST Spectra mainlib_662
      556 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 625445; 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
      559 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 625445; 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
    • Retention Index (Normal Alkane):

      574 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 270 C; End time: 15 min; Start time: 1 min; CAS no: 625445; Active phase: DB-5; Carrier gas: Helium; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Savel'eva, E.I.; Zenkevich, I.G.; Radilov, A.S., Identification the Products of Chemical Neutralization of O-Isobutyl-S-(2-diethylaminoethyl)methylthiophosphonate in the Composition of Bitumen-Salt Matrices, Zh. Anal. Khim. (Rus.), 58(2), 2003, 135-145, In original 135-145.) NIST Spectra nist ri

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

Density: 0.7±0.1 g/cm3
Boiling Point: 56.5±8.0 °C at 760 mmHg
Vapour Pressure: 239.2±0.1 mmHg at 25°C
Enthalpy of Vaporization: 28.7±3.0 kJ/mol
Flash Point: -21.7±10.2 °C
Index of Refraction: 1.374
Molar Refractivity: 26.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.33
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 7.53
ACD/KOC (pH 5.5): 147.66
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 7.53
ACD/KOC (pH 7.4): 147.66
Polar Surface Area: 9 Å2
Polarizability: 10.7±0.5 10-24cm3
Surface Tension: 19.7±3.0 dyne/cm
Molar Volume: 117.8±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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  57.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -100.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  221  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  58.6 deg C
    VP  (exp database):  2.11E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7028
       log Kow used: 1.47 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.11e+004 mg/L (25 deg C)
        Exper. Ref:  SUZUKI,T (1991)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27522 mg/L
    Wat Sol (Exper. database match) =  11100.00
       Exper. Ref:  SUZUKI,T (1991)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-003  atm-m3/mole
   Group Method:   1.62E-003  atm-m3/mole
   Exper Database: 2.21E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.647E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -1.044  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.514
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3582
   Biowin2 (Non-Linear Model)     :   0.1581
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9957  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7108  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4513
   Biowin6 (MITI Non-Linear Model):   0.5651
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2003
 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):  2.81E+004 Pa (211 mm Hg)
  Log Koa (Koawin est  ): 2.514
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E-010 
       Octanol/air (Koa) model:  8.02E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.85E-009 
       Mackay model           :  8.53E-009 
       Octanol/air (Koa) model:  6.41E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.9620 E-12 cm3/molecule-sec
      Half-Life =     0.715 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.579 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.19E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.794
      Log Koc:  0.832 

 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 = 0.429 (BCF = 2.688)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  0.00221 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.207  hours
    Half-Life from Model Lake :      91.89  hours   (3.829 days)

 Removal In Wastewater Treatment:
    Total removal:              47.86  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.14  percent
    Total to Air:               46.66  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       15.2            17.2         1000       
   Water     64.6            360          1000       
   Soil      20              720          1000       
   Sediment  0.151           3.24e+003    0          
     Persistence Time: 102 hr




                    

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