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ChemSpider 2D Image | MM3670000 | C12H26O7

MM3670000

  • Molecular FormulaC12H26O7
  • Average mass282.331 Da
  • Monoisotopic mass282.167847 Da
  • ChemSpider ID16521

More details:






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

220-045-1 [EINECS]
2615-15-8 [RN]
3,6,9,12,15-Pentaoxaheptadecan-1,17-diol [German] [ACD/IUPAC Name]
3,6,9,12,15-Pentaoxaheptadecane-1,17-diol [ACD/Index Name] [ACD/IUPAC Name]
3,6,9,12,15-Pentaoxaheptadécane-1,17-diol [French] [ACD/IUPAC Name]
HEXAETHYLENE GLYCOL
hexaethyleneglycol
HO-dPEG6-OH
MFCD00002877 [MDL number]
More...

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

259268_ALDRICH [DBID]
52041_FLUKA [DBID]
AI3-01457 [DBID]
BRN 1638281 [DBID]
BRN 1700198 [DBID]
C10 [DBID]
NSC 201209 [DBID]
NSC 97395 [DBID]
NSC201209 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      viscous colourless liquid OU Chemical Safety Data (No longer updated) More details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

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 OU Chemical Safety Data (No longer updated) More details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

      ORL-RAT LD50 32,000 mg kg-1, ORL-GPG LD50 20,000 mg kg-1 OU Chemical Safety Data (No longer updated) More details
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar L02161
      Handle with normal care. OU Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      2079 (estimated with error: 89) NIST Spectra mainlib_352129, replib_289340, replib_238741, replib_298970
    • Retention Index (Linear):

      2081.8 (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: 2615158; 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
      2078 (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: 2615158; 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, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 378.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 72.4±6.0 kJ/mol
Flash Point: 193.7±26.5 °C
Index of Refraction: 1.460
Molar Refractivity: 69.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 0
ACD/LogP: -2.95
ACD/LogD (pH 5.5): -1.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.20
ACD/LogD (pH 7.4): -1.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.20
Polar Surface Area: 87 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 253.4±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) =  -2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-007  (Modified Grain method)
    MP  (exp database):  7-May deg C
    BP  (exp database):  217 @ 4 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -2.57 (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 :   1.18E-016  atm-m3/mole
   Group Method:   2.50E-024  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.353E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.57  (KowWin est)
  Log Kaw used:  -14.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.747
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8062
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8518  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6506  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7948
   Biowin6 (MITI Non-Linear Model):   0.7313
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1272
 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):  2.28E-005 Pa (1.71E-007 mm Hg)
  Log Koa (Koawin est  ): 11.747
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.132 
       Octanol/air (Koa) model:  0.137 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.826 
       Mackay model           :  0.913 
       Octanol/air (Koa) model:  0.916 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.3998 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.637 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.87 (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: -2.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.337E+012  hours   (3.474E+011 days)
    Half-Life from Model Lake : 9.095E+013  hours   (3.79E+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       3.92e-009       3.27         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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