ChemSpider 2D Image | 2-Isobutoxyethanol | C6H14O2

2-Isobutoxyethanol

  • Molecular FormulaC6H14O2
  • Average mass118.174 Da
  • Monoisotopic mass118.099380 Da
  • ChemSpider ID454592

More details:

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

2-(2-methylpropoxy)ethan-1-ol
2-(2-Methylpropoxy)ethanol
224-658-5 [EINECS]
2-Isobutoxyethanol [ACD/IUPAC Name]
2-Isobutoxyethanol [German] [ACD/IUPAC Name]
2-Isobutoxyéthanol [French] [ACD/IUPAC Name]
4439-24-1 [RN]
Ethanol, 2-(2-methylpropoxy)- [ACD/Index Name]
Ethylene Glycol Monoisobutyl Ether
Isobutyl cellosolve
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1732707 [DBID]
MFCD00059601 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      872 (estimated with error: 89) NIST Spectra mainlib_230742

    • Retention Index (Normal Alkane):

      878 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 4439241; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) NIST Spectra nist ri

    • Retention Index (Linear):

      927 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 20 m; Column type: Capillary; Heat rate: 5.5 K/min; Start T: 50 C; End T: 350 C; CAS no: 4439241; Active phase: DB-5; Carrier gas: He; Data type: Linear RI; Authors: Komarek, K.; Richter, P.; Hoffmann, J., Capillary gas chromatography of n-butyl and isobutyl-, n-amyl and isoamyl polyethylene glycol ethers and their derivatives, J. Chromatogr. A, 800, 1998, 305-315.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 158.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.6 mmHg at 25°C
Enthalpy of Vaporization: 46.1±6.0 kJ/mol
Flash Point: 50.4±7.7 °C
Index of Refraction: 1.416
Molar Refractivity: 33.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.61
ACD/LogD (pH 5.5): 0.73
ACD/BCF (pH 5.5): 2.11
ACD/KOC (pH 5.5): 59.35
ACD/LogD (pH 7.4): 0.73
ACD/BCF (pH 7.4): 2.11
ACD/KOC (pH 7.4): 59.35
Polar Surface Area: 29 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 28.5±3.0 dyne/cm
Molar Volume: 131.8±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) =  0.49
    Log Kow (Exper. database match) =  0.75
       Exper. Ref:  Tanii,H et al. (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  168.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -31.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.768  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  160 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.546e+004
       log Kow used: 0.75 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.603e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.79E-008  atm-m3/mole
   Group Method:   2.50E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.583E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.75  (exp database)
  Log Kaw used:  -5.398  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.148
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5027
   Biowin2 (Non-Linear Model)     :   0.2727
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0893  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7969  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6216
   Biowin6 (MITI Non-Linear Model):   0.7753
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4646
 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):  91.5 Pa (0.686 mm Hg)
  Log Koa (Koawin est  ): 6.148
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.28E-008 
       Octanol/air (Koa) model:  3.45E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.18E-006 
       Mackay model           :  2.62E-006 
       Octanol/air (Koa) model:  2.76E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.3010 E-12 cm3/molecule-sec
      Half-Life =     0.423 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.073 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.9E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.75 (expkow database)

 Volatilization from Water:
    Henry LC:  2.5E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.546E+004  hours   (1061 days)
    Half-Life from Model Lake : 2.778E+005  hours   (1.158E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.394           10.1         1000       
   Water     39.1            360          1000       
   Soil      60.4            720          1000       
   Sediment  0.0753          3.24e+003    0          
     Persistence Time: 492 hr

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