ChemSpider 2D Image | AJ1800000 | C8H14O5

AJ1800000

  • Molecular FormulaC8H14O5
  • Average mass190.194 Da
  • Monoisotopic mass190.084122 Da
  • ChemSpider ID62619

More details:






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

2,2'-Oxybisethanol diacetate
211-049-4 [EINECS]
628-68-2 [RN]
AJ1800000
Bis(2-acetoxyethyl) ether
Diacétate d'oxydi-2,1-éthanediyle [French] [ACD/IUPAC Name]
Diethylene Glycol Diacetate
Diethylene glycol, diacetate (8CI)
Diethyleneglycol diacetate
Ethanol, 2,2'-oxybis-, diacetate [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9OA65529VT [DBID]
661368_ALDRICH [DBID]
AI3-01458 [DBID]
BRN 1777856 [DBID]
NSC 6310 [DBID]
NSC6310 [DBID]
UNII:9OA65529VT [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1227 (estimated with error: 89) NIST Spectra mainlib_351902, replib_8248, replib_132971, replib_230026
    • Retention Index (Normal Alkane):

      1970 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 1.6 m; Column type: Packed; Heat rate: 5 K/min; Start T: 100 C; End T: 220 C; Start time: 1 min; CAS no: 628682; Active phase: Carbowax 20M-TPA; Substrate: Chromosorb W AW DMCS; Data type: Normal alkane RI; Authors: Szymanowski, J.; Kusz, P.; Dziwinski, E., Degradation and analysis of commercial polyoxyethylene glycol mono(4-alkylphenyl) ethers, J. Chromatogr., 511, 1990, 325-332., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 1.6 m; Column type: Packed; Heat rate: 5 K/min; Start T: 100 C; End T: 220 C; Start time: 1 min; CAS no: 628682; Active phase: Carbowax 20M-TPA; Substrate: Chromosorb W AW DMCS; Data type: Normal alkane RI; Authors: Szymanowski, J.; Kusz, P.; Dziwinski, E.; Latocha, Cz., Degradation and analysis of oligooxyethylene glycol mono(4-tert.-octylphenyl) ethers in the presence of acetyl chloride, J. Chromatogr., 502, 1990, 407-415.) NIST Spectra nist ri
    • Retention Index (Linear):

      1303 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 70 C; End T: 200 C; End time: 15 min; Start time: 2 min; CAS no: 628682; Active phase: HP-101; Carrier gas: He; Phase thickness: 0.2 um; Data type: Linear RI; Authors: Politeo, O.; Jukic, M.; Milos, M., Chemical composition and antioxidant capacity of free volatile aglycones from basil (Ocimum basilicum L.) compared with its essential oil, Food Chem., 101, 2007, 379-385.) NIST Spectra nist ri
      1278 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 4 K/min; Start T: 50 C; CAS no: 628682; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW DMCS; Data type: Linear RI; Authors: Gnauck, R., Gaschromatographische Trennung und Identifizierung Polyfunktioneller Polyetheralkohole, J. Chromatogr., 284, 1984, 87-96., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 6 K/min; Start T: 50 C; CAS no: 628682; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW DMCS; Data type: Linear RI; Authors: Gnauck, R., Gaschromatographische Trennung und Identifizierung Polyfunktioneller Polyetheralkohole, J. Chromatogr., 284, 1984, 87-96., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 6 K/min; Start T: 70 C; CAS no: 628682; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW DMCS; Data type: Linear RI; Authors: Gnauck, R., Gaschromatographische Trennung und Identifizierung Polyfunktioneller Polyetheralkohole, J. Chromatogr., 284, 1984, 87-96.) NIST Spectra nist ri
      1279 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 10 K/min; Start T: 90 C; CAS no: 628682; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW DMCS; Data type: Linear RI; Authors: Gnauck, R., Gaschromatographische Trennung und Identifizierung Polyfunktioneller Polyetheralkohole, J. Chromatogr., 284, 1984, 87-96.) NIST Spectra nist ri
      1280 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 6 K/min; Start T: 90 C; CAS no: 628682; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW DMCS; Data type: Linear RI; Authors: Gnauck, R., Gaschromatographische Trennung und Identifizierung Polyfunktioneller Polyetheralkohole, J. Chromatogr., 284, 1984, 87-96., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 8 K/min; Start T: 90 C; CAS no: 628682; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW DMCS; Data type: Linear RI; Authors: Gnauck, R., Gaschromatographische Trennung und Identifizierung Polyfunktioneller Polyetheralkohole, J. Chromatogr., 284, 1984, 87-96.) NIST Spectra nist ri
      1281 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 10 K/min; Start T: 50 C; CAS no: 628682; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW DMCS; Data type: Linear RI; Authors: Gnauck, R., Gaschromatographische Trennung und Identifizierung Polyfunktioneller Polyetheralkohole, J. Chromatogr., 284, 1984, 87-96., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 8 K/min; Start T: 50 C; CAS no: 628682; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW DMCS; Data type: Linear RI; Authors: Gnauck, R., Gaschromatographische Trennung und Identifizierung Polyfunktioneller Polyetheralkohole, J. Chromatogr., 284, 1984, 87-96.) NIST Spectra nist ri
      1282 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 10 K/min; Start T: 70 C; CAS no: 628682; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW DMCS; Data type: Linear RI; Authors: Gnauck, R., Gaschromatographische Trennung und Identifizierung Polyfunktioneller Polyetheralkohole, J. Chromatogr., 284, 1984, 87-96., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 8 K/min; Start T: 70 C; CAS no: 628682; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW DMCS; Data type: Linear RI; Authors: Gnauck, R., Gaschromatographische Trennung und Identifizierung Polyfunktioneller Polyetheralkohole, J. Chromatogr., 284, 1984, 87-96.) NIST Spectra nist ri
      1283 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 4 K/min; Start T: 90 C; CAS no: 628682; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW DMCS; Data type: Linear RI; Authors: Gnauck, R., Gaschromatographische Trennung und Identifizierung Polyfunktioneller Polyetheralkohole, J. Chromatogr., 284, 1984, 87-96.) NIST Spectra nist ri
      1285 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 4 K/min; Start T: 70 C; CAS no: 628682; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW DMCS; Data type: Linear RI; Authors: Gnauck, R., Gaschromatographische Trennung und Identifizierung Polyfunktioneller Polyetheralkohole, J. Chromatogr., 284, 1984, 87-96.) NIST Spectra nist ri
      1282.6 (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: 628682; 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
      1937 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 70 C; End T: 180 C; End time: 15 min; Start time: 4 min; CAS no: 628682; Active phase: HP-20M; Carrier gas: He; Phase thickness: 0.2 um; Data type: Linear RI; Authors: Politeo, O.; Jukic, M.; Milos, M., Chemical composition and antioxidant capacity of free volatile aglycones from basil (Ocimum basilicum L.) compared with its essential oil, Food Chem., 101, 2007, 379-385.) 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: 248.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.5±3.0 kJ/mol
Flash Point: 100.4±20.4 °C
Index of Refraction: 1.424
Molar Refractivity: 44.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: -0.08
ACD/LogD (pH 5.5): 0.58
ACD/BCF (pH 5.5): 1.63
ACD/KOC (pH 5.5): 49.29
ACD/LogD (pH 7.4): 0.58
ACD/BCF (pH 7.4): 1.63
ACD/KOC (pH 7.4): 49.29
Polar Surface Area: 62 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 173.9±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) =  0.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  207.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -54.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.361  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  18 deg C
    BP  (exp database):  200 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.795e+004
       log Kow used: 0.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4585e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.61E-009  atm-m3/mole
   Group Method:   1.25E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.381E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.13  (KowWin est)
  Log Kaw used:  -6.453  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.583
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6580
   Biowin2 (Non-Linear Model)     :   0.9936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0506  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0215  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0337
   Biowin6 (MITI Non-Linear Model):   0.9728
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8674
 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):  44 Pa (0.33 mm Hg)
  Log Koa (Koawin est  ): 6.583
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.82E-008 
       Octanol/air (Koa) model:  9.4E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.46E-006 
       Mackay model           :  5.45E-006 
       Octanol/air (Koa) model:  7.52E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.7761 E-12 cm3/molecule-sec
      Half-Life =     0.602 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.220 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.96E-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]:
  Total Kb for pH > 8 at 25 deg C :  5.264E-001  L/mol-sec
  Kb Half-Life at pH 8:      15.239  days   
  Kb Half-Life at pH 7:     152.388  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  6.46E+006  hours   (2.692E+005 days)
    Half-Life from Model Lake : 7.047E+007  hours   (2.936E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00292         14.4         1000       
   Water     38.3            360          1000       
   Soil      61.6            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 583 hr




                    

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