ChemSpider 2D Image | 1-(2-Ethoxyethoxy)-3-methylbutane | C9H20O2

1-(2-Ethoxyethoxy)-3-methylbutane

  • Molecular FormulaC9H20O2
  • Average mass160.254 Da
  • Monoisotopic mass160.146332 Da
  • ChemSpider ID75304

More details:






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

1-(2-Ethoxyethoxy)-3-methylbutan [German] [ACD/IUPAC Name]
1-(2-Ethoxyethoxy)-3-methylbutane [ACD/IUPAC Name]
1-(2-Éthoxyéthoxy)-3-méthylbutane [French] [ACD/IUPAC Name]
Butane, 1-(2-ethoxyethoxy)-3-methyl- [ACD/Index Name]
1-(1-Ethoxyethoxy)-3-methylbutane [ACD/IUPAC Name]
13442-90-5 [RN]
13555-25-4 [RN]
1-ETHOXY-2-(3-METHYLBUTOXY)ETHANE

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

  • Gas Chromatography
    • Retention Index (Linear):

      1107 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 1.8 K/min; Start T: 35 C; End T: 220 C; End time: 10 min; Start time: 10 min; CAS no: 13442905; Active phase: ZB-Wax; Carrier gas: He; Phase thickness: 0.15 um; Data type: Linear RI; Authors: Ledauphin, J.; Saint-Clair, J.-F.; Lablanquie, O.; Guichard, H.; Founier, N.; Guichard, E.; Barillier, D., Identification of trace volatile compounds in freshly distilled calvados and cognac using preparative separations coupled with gas chromatography-mass spectrometry, J. Agric. Food Chem., 52, 2004, 5124-5134.) 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: 176.5±8.0 °C at 760 mmHg
Vapour Pressure: 1.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.6±3.0 kJ/mol
Flash Point: 40.7±18.0 °C
Index of Refraction: 1.411
Molar Refractivity: 47.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 19.26
ACD/KOC (pH 5.5): 289.23
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 19.26
ACD/KOC (pH 7.4): 289.23
Polar Surface Area: 18 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 25.4±3.0 dyne/cm
Molar Volume: 190.2±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  174.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -32.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  948.5
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6695.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.52E-005  atm-m3/mole
   Group Method:   6.58E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.757E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -2.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.817
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0235
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8277  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5970  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4360
   Biowin6 (MITI Non-Linear Model):   0.4479
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0470
 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):  205 Pa (1.54 mm Hg)
  Log Koa (Koawin est  ): 4.817
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46E-008 
       Octanol/air (Koa) model:  1.61E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.28E-007 
       Mackay model           :  1.17E-006 
       Octanol/air (Koa) model:  1.29E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.9384 E-12 cm3/molecule-sec
      Half-Life =     0.315 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.782 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.48E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.974 (BCF = 9.428)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      113.9  hours   (4.747 days)
    Half-Life from Model Lake :       1349  hours   (56.21 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.33  percent
    Total to Air:                0.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.82            7.56         1000       
   Water     29.9            360          1000       
   Soil      69.2            720          1000       
   Sediment  0.129           3.24e+003    0          
     Persistence Time: 421 hr




                    

Click to predict properties on the Chemicalize site






Advertisement