ChemSpider 2D Image | RZ2670000 | C10H22O6

RZ2670000

  • Molecular FormulaC10H22O6
  • Average mass238.278 Da
  • Monoisotopic mass238.141632 Da
  • ChemSpider ID56318

More details:






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

225-341-4 [EINECS]
3,6,9,12-Tetraoxatetradecan-1,14-diol [German] [ACD/IUPAC Name]
3,6,9,12-Tetraoxatetradecane-1,14-diol [ACD/Index Name] [ACD/IUPAC Name]
3,6,9,12-Tétraoxatétradécane-1,14-diol [French] [ACD/IUPAC Name]
4792-15-8 [RN]
MFCD00002878 [MDL number]
Pentaethylene Glycol
pentaethyleneglycol
Pentaglycol
More...

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

335754_ALDRICH [DBID]
76435_FLUKA [DBID]
BRN 1635593 [DBID]
BRN 1700198 [DBID]
C10 [DBID]
NSC 97395 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid OU Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents,acid chlorides, acid anhydrides. OU Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-GPG LD50 22500 mg kg-1 OU Chemical Safety Data (No longer updated) More details
    • Safety:

      26 Alfa Aesar A10133
      36 Alfa Aesar A10133
      GHS07 Biosynth W-106062
      H315; H319; H335 Biosynth W-106062
      H319 Alfa Aesar A10133
      Handle with caution. OU Chemical Safety Data (No longer updated) More details
      IRRITANT Matrix Scientific 099456
      Irritant/Hygroscopic/Store under Argon SynQuest 2108-1-05, 82518
      P261; P305+P351+P338 Biosynth W-106062
      P280-P264-P305+P351+P338-P337+P313 Alfa Aesar A10133
      Warning Alfa Aesar A10133
      Warning Biosynth W-106062
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar A10133
      WARNING: Irritates skin and eyes Alfa Aesar A10133
  • Gas Chromatography
    • Retention Index (Kovats):

      1804 (estimated with error: 89) NIST Spectra mainlib_352128, replib_161585, replib_289339, replib_238478
    • Retention Index (Linear):

      1797.4 (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: 4792158; 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
      1792 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 50 C; End T: 310 C; CAS no: 4792158; Active phase: Ultra-2; Carrier gas: H2; Phase thickness: 0.52 um; Data type: Linear RI; Authors: Poskrobko, J.; Linkiewicz, M.; Jaworski, M., Analysis of high-boiling ethoxylates of methyl, ethyl and butyl alcohols, with the use of gas chromatography, Chem. Anal. (Warsaw), 39(2), 1994, 153-159.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 356.1±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 69.6±6.0 kJ/mol
Flash Point: 169.2±25.1 °C
Index of Refraction: 1.458
Molar Refractivity: 58.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: -2.59
ACD/LogD (pH 5.5): -1.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.14
ACD/LogD (pH 7.4): -1.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.14
Polar Surface Area: 77 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 214.1±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) =  -2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-007  (Modified Grain method)
    Subcooled liquid VP: 1.97E-006 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: -2.30 (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 :   7.62E-015  atm-m3/mole
   Group Method:   1.17E-021  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.374E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.30  (KowWin est)
  Log Kaw used:  -12.507  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.207
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4379
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9579  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7239  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8256
   Biowin6 (MITI Non-Linear Model):   0.8207
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3325
 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):  0.000263 Pa (1.97E-006 mm Hg)
  Log Koa (Koawin est  ): 10.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0114 
       Octanol/air (Koa) model:  0.00395 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.292 
       Mackay model           :  0.477 
       Octanol/air (Koa) model:  0.24 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.3842 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.994 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.385 (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: -2.30 (estimated)

 Volatilization from Water:
    Henry LC:  7.62E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.186E+011  hours   (4.942E+009 days)
    Half-Life from Model Lake : 1.294E+012  hours   (5.391E+010 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       2.6e-007        3.99         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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