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ChemSpider 2D Image | 3,6,9,12-tetraoxatridecan-1-ol | C9H20O5

3,6,9,12-tetraoxatridecan-1-ol

  • Molecular FormulaC9H20O5
  • Average mass208.252 Da
  • Monoisotopic mass208.131073 Da
  • ChemSpider ID81488

More details:






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

2,5,8,11-Tetraoxatridecan-13-ol [ACD/Index Name] [ACD/IUPAC Name]
2,5,8,11-Tetraoxatridecan-13-ol [German] [ACD/Index Name] [ACD/IUPAC Name]
2,5,8,11-Tétraoxatridécan-13-ol [French] [ACD/IUPAC Name]
2-{2-[2-2-(METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL
23783-42-8 [RN]
245-883-5 [EINECS]
3,6,9,12-tetraoxatridecan-1-ol
MFCD00041756 [MDL number]
Tetraethylene Glycol Monomethyl Ether
Tetraethyleneglycol monomethyl ether
More...

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

BRN 1700198 [DBID]
DXA [DBID]
HSDB 90 [DBID]
NSC 345692 [DBID]
NSC 97395 [DBID]
NSC345692 [DBID]
ZINC01580161 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      24-26 Alfa Aesar A17021
      36 Alfa Aesar A17021
      H319 Alfa Aesar A17021
      IRRITANT Matrix Scientific 089862
      P280-P264-P305+P351+P338-P337+P313 Alfa Aesar A17021
      Warning Alfa Aesar A17021
      WARNING: Causes CNS effects, skin and eye irritation Alfa Aesar A17021
  • Gas Chromatography
    • Retention Index (Kovats):

      1462 (estimated with error: 89) NIST Spectra mainlib_352111, replib_237296
      1413 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 140 C; CAS no: 23783428; Active phase: Apiezon L; Data type: Kovats RI; Authors: Singliar, M.; Dykyj, J., Gas chromatography of glycol ethers, Collect. Czech. Chem. Commun., 34, 1969, 767-775.) NIST Spectra nist ri
      1416 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 170 C; CAS no: 23783428; Active phase: Apiezon L; Data type: Kovats RI; Authors: Singliar, M.; Dykyj, J., Gas chromatography of glycol ethers, Collect. Czech. Chem. Commun., 34, 1969, 767-775.) NIST Spectra nist ri
    • Retention Index (Linear):

      1510.6 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 23783428; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zheng, Y.; White, E., Retention Data. NIST Mass Spectrometry Data Center., 2008.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 285.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 60.9±6.0 kJ/mol
Flash Point: 126.4±23.2 °C
Index of Refraction: 1.436
Molar Refractivity: 52.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: -1.87
ACD/LogD (pH 5.5): -0.96
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.11
ACD/LogD (pH 7.4): -0.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.11
Polar Surface Area: 57 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 34.7±3.0 dyne/cm
Molar Volume: 200.1±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) =  -1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000107  (Modified Grain method)
    Subcooled liquid VP: 0.000238 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-nonionic

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-013  atm-m3/mole
   Group Method:   7.56E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.932E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.73  (KowWin est)
  Log Kaw used:  -11.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.463
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5823
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8642  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6378  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6553
   Biowin6 (MITI Non-Linear Model):   0.6329
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0682
 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):  0.0317 Pa (0.000238 mm Hg)
  Log Koa (Koawin est  ): 9.463
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.45E-005 
       Octanol/air (Koa) model:  0.000713 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0034 
       Mackay model           :  0.00751 
       Octanol/air (Koa) model:  0.054 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.0451 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.375 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00545 (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 = 0.500 (BCF = 3.162)
       log Kow used: -1.73 (estimated)

 Volatilization from Water:
    Henry LC:  7.56E-017 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.118E+013  hours   (4.657E+011 days)
    Half-Life from Model Lake : 1.219E+014  hours   (5.08E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.79e-009       4.75         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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