Found 1 result

Search term: UPGSWASWQBLSKZ (Found by InChIKey (skeleton match))

ChemSpider 2D Image | KL2450000 | C8H18O2

KL2450000

  • Molecular FormulaC8H18O2
  • Average mass146.227 Da
  • Monoisotopic mass146.130676 Da
  • ChemSpider ID7878

More details:






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

112-25-4 [RN]
2-(hexyloxy)ethan-1-ol
2-(Hexyloxy)ethanol [ACD/IUPAC Name]
2-(Hexyloxy)ethanol [German] [ACD/IUPAC Name]
2-(Hexyloxy)éthanol [French] [ACD/IUPAC Name]
2-(n-hexyloxy)ethanol
203-951-1 [EINECS]
2-hexyloxyethanol
4-01-00-02383 [Beilstein]
Ethanol, 2-(hexyloxy)- [ACD/Index Name]
More...

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

7P0O8282NR [DBID]
C6E1 [DBID]
03823_FLUKA [DBID]
BRN 1734691 [DBID]
HSDB 5569 [DBID]
HSDB 90 [DBID]
UNII:7P0O8282NR [DBID]
UNII-7P0O8282NR [DBID]
ZINC02041054 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      1/2-26-36/37/39-45 Alfa Aesar B22385
      21/22-34 Alfa Aesar B22385
      8 Alfa Aesar B22385
      Danger Alfa Aesar B22385
      DANGER: CORROSIVE, POISON, burns skin and eyes Alfa Aesar B22385
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar B22385
      H314-H302-H312 Alfa Aesar B22385
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar B22385
  • Gas Chromatography
    • Retention Index (Kovats):

      1135 (estimated with error: 89) NIST Spectra mainlib_4281, replib_64008, replib_233520
      1090 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 170 C; CAS no: 112254; Active phase: SE-30; Carrier gas: He; Substrate: Chromaton N Super (75-100 mesh); Data type: Kovats RI; Authors: Voelkel, A., Retention Indices and Thermodynamic Functions of Solution for Model Non-Ionic Surfactants in Standard Stationary Phases Determined by Gas Chromatography, J. Chromatogr., 387, 1987, 95-104.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1090.4 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 45 C; End T: 340 C; CAS no: 112254; Active phase: DB-1HT; Carrier gas: He; Data type: Normal alkane RI; Authors: Komarek, K.; Pitthard, V.; Kostrubanicova, E.; Skvarenina, S.; Hoffmann, J., Capillary gas chromatography-mass spectrometry of lower oxyethylenated aliphatic alcohols, J. Chromatogr. A, 773, 1997, 219-226.) NIST Spectra nist ri
      1106 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 10 ft; Column type: Packed; Start T: 150 C; CAS no: 112254; Active phase: DC-400; Carrier gas: Helium; Substrate: Gas-Pak (60-80 mesh); Data type: Normal alkane RI; Authors: Anderson, D.G., USe of Kovats retention indices and response factors for the qualitative and quantitative analysis of coating solvents, J. Paint Technol., 40(527), 1968, 549-557.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 206.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.9 mmHg at 25°C
Enthalpy of Vaporization: 51.5±6.0 kJ/mol
Flash Point: 60.5±6.3 °C
Index of Refraction: 1.429
Molar Refractivity: 42.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 17.68
ACD/KOC (pH 5.5): 271.95
ACD/LogD (pH 7.4): 1.94
ACD/BCF (pH 7.4): 17.68
ACD/KOC (pH 7.4): 271.95
Polar Surface Area: 29 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 30.6±3.0 dyne/cm
Molar Volume: 164.5±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) =  1.55
    Log Kow (Exper. database match) =  1.86
       Exper. Ref:  Funasaki,N et al. (1984)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  220.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0454  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -45.1 deg C
    BP  (exp database):  208 deg C
    VP  (exp database):  1.55E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6577
       log Kow used: 1.86 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  9900 mg/L (20 deg C)
        Exper. Ref:  EPA

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16207 mg/L
    Wat Sol (Exper. database match) =  9900.00
       Exper. Ref:  EPA

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-007  atm-m3/mole
   Group Method:   4.15E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.328E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (exp database)
  Log Kaw used:  -5.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.010
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5977
   Biowin2 (Non-Linear Model)     :   0.6140
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3257  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0255  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7860
   Biowin6 (MITI Non-Linear Model):   0.9026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4962
 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):  20.7 Pa (0.155 mm Hg)
  Log Koa (Koawin est  ): 7.010
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.45E-007 
       Octanol/air (Koa) model:  2.51E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.24E-006 
       Mackay model           :  1.16E-005 
       Octanol/air (Koa) model:  0.000201 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.3395 E-12 cm3/molecule-sec
      Half-Life =     0.406 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.873 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.43E-006 (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 = 0.732 (BCF = 5.398)
       log Kow used: 1.86 (expkow database)

 Volatilization from Water:
    Henry LC:  4.15E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.706E+004  hours   (710.9 days)
    Half-Life from Model Lake : 1.862E+005  hours   (7759 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       0.704           9.75         1000       
   Water     27.9            208          1000       
   Soil      71.3            416          1000       
   Sediment  0.0785          1.87e+003    0          
     Persistence Time: 337 hr




                    

Click to predict properties on the Chemicalize site






Advertisement