ChemSpider 2D Image | EK5433750 | C10H22O

EK5433750

  • Molecular FormulaC10H22O
  • Average mass158.281 Da
  • Monoisotopic mass158.167068 Da
  • ChemSpider ID10524

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

208-857-4 [EINECS]
3-Methyl-1-(3-methylbutoxy)butan [German] [ACD/IUPAC Name]
3-Methyl-1-(3-methylbutoxy)butane [ACD/IUPAC Name]
3-Méthyl-1-(3-méthylbutoxy)butane [French] [ACD/IUPAC Name]
544-01-4 [RN]
Bis(3-methylbutyl) ether
Butane, 1,1'-oxybis[3-methyl- [ACD/Index Name]
Diisoamyl ether
EK5433750
Isoamyl Ether
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5X9P91566R [DBID]
AI3-02268 [DBID]
HSDB 2773 [DBID]
NSC 9281 [DBID]
NSC9281 [DBID]
UNII:5X9P91566R [DBID]
UNII-5X9P91566R [DBID]
ZINC01699894 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      10 Alfa Aesar A11231
      3 Alfa Aesar A11231
      7-33-43-60 Alfa Aesar A11231
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A11231
      H226 Alfa Aesar A11231
      P210-P280-P240-P303+P361+P353-P403+P235-P501a Alfa Aesar A11231
      Warning Alfa Aesar A11231
  • Gas Chromatography
    • Retention Index (Kovats):

      963 (estimated with error: 68) NIST Spectra mainlib_228920, replib_285158
      1002 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 120 C; CAS no: 544014; 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
      980 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 544014; 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
      988 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 544014; 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
      987 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.1 m; Column type: Packed; Start T: 130 C; CAS no: 544014; Active phase: Apiezon M; Carrier gas: N2; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Golovnya, R.V.; Garbuzov, V.G., Effect of heteroatom in aliphatic sulfur- and oxygen-containing compounds on the values of the retention indices in gas chromatography, Izv. Akad. Nauk SSSR Ser. Khim., 7, 1974, 1519-1521, In original 1599-1601.) NIST Spectra nist ri
      1063 (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: 544014; 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):

      1000 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.24 mm; Column length: 50 m; Column type: Capillary; CAS no: 544014; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Malamakhov, A.C., Evaluation of Molecular Weights of Organic Compounds based on Retention Parameters at Chromato-Spectral Analysys. Additional Criterion of Molecular Ions' Identification, Vestn. St. Petersb. Univ. Ser. 4: Fiz. Khim, , 1987, 101-106, In original 101-106., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 544014; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      999 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 544014; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1002 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 544014; 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
      1064 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 544014; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1067 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 544014; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) 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: 173.4±0.0 °C at 760 mmHg
Vapour Pressure: 1.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.3±3.0 kJ/mol
Flash Point: 43.1±10.2 °C
Index of Refraction: 1.413
Molar Refractivity: 50.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.80
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 396.77
ACD/KOC (pH 5.5): 2521.39
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 396.77
ACD/KOC (pH 7.4): 2521.39
Polar Surface Area: 9 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 24.0±3.0 dyne/cm
Molar Volume: 200.7±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) =  3.85
    Log Kow (Exper. database match) =  4.25
       Exper. Ref:  Chem Inspect Test Inst (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  161.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -49.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  172.5 deg C
    VP  (exp database):  1.40E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  16.35
       log Kow used: 4.25 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  200 mg/L (25 deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  171.02 mg/L
    Wat Sol (Exper. database match) =  200.00
       Exper. Ref:  RIDDICK,JA ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.32E-003  atm-m3/mole
   Group Method:   1.04E-002  atm-m3/mole
   Exper Database: 1.46E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.382E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (exp database)
  Log Kaw used:  -1.224  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.474
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3248
   Biowin2 (Non-Linear Model)     :   0.0649
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8407  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6096  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3407
   Biowin6 (MITI Non-Linear Model):   0.3647
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0328
 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):  187 Pa (1.4 mm Hg)
  Log Koa (Koawin est  ): 5.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E-008 
       Octanol/air (Koa) model:  7.31E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.8E-007 
       Mackay model           :  1.29E-006 
       Octanol/air (Koa) model:  5.85E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.4989 E-12 cm3/molecule-sec
      Half-Life =     0.389 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.668 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.33E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  121.5
      Log Koc:  2.085 

 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 = 2.572 (BCF = 373.7)
       log Kow used: 4.25 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00146 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.788  hours
    Half-Life from Model Lake :        125  hours   (5.209 days)

 Removal In Wastewater Treatment:
    Total removal:              59.84  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    36.86  percent
    Total to Air:               22.67  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.37            9.34         1000       
   Water     15.6            360          1000       
   Soil      79.6            720          1000       
   Sediment  3.44            3.24e+003    0          
     Persistence Time: 420 hr




                    

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