ChemSpider 2D Image | Ethoxyacetylene | C4H6O

Ethoxyacetylene

  • Molecular FormulaC4H6O
  • Average mass70.090 Da
  • Monoisotopic mass70.041862 Da
  • ChemSpider ID55181

More details:






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

927-80-0 [RN]
977-80-0 [RN]
Ethoxyacetylen [German] [ACD/IUPAC Name]
Ethoxyacetylene [ACD/IUPAC Name]
Éthoxyacétylène [French] [ACD/IUPAC Name]
Ethyl ethynyl ether
Ethyne, ethoxy- [ACD/Index Name]
MFCD00009247 [MDL number]
(50% by wt. in hexane)
1-ethoxyacetylene
More...

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

02520_FLUKA [DBID]
271365_ALDRICH [DBID]
BRN 0741882 [DBID]
ZINC01850917 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      11-38-48/20-62-51/53-65 Alfa Aesar A14245
      3 Alfa Aesar A14245
      9-16-29-33-36/37-61-62 Alfa Aesar A14245
      Danger Alfa Aesar A14245
      DANGER: FLAMMABLE; Causes CNS effects; irritates skin, lungs Alfa Aesar A14245, 22730
      H225-H304-H361f-H373-H315-H411 Alfa Aesar A14245
      Highly Flammable/Harmful/Teratogenic/Light Sensitive/Store under Argon/Keep Cold SynQuest 2507-1-01
      Highly Flammable/Keep Cold SynQuest 2507-1-01
      P210-P280h-P281-P301+P330+P331-P315-P403+P235 Alfa Aesar A14245
  • Gas Chromatography
    • Retention Index (Kovats):

      493 (estimated with error: 68) NIST Spectra mainlib_250282, replib_283656
    • Retention Index (Normal Alkane):

      498 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 927800; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 927800; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Informational Maitenance of Gas Chromatographic Identification of Organic Compounds in Ecoanalytical Investigations, Z. Anal. Chem., 51(11), 1996, 1140-1148, In original 1140-1148.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 47.4±9.0 °C at 760 mmHg
Vapour Pressure: 336.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 27.9±3.0 kJ/mol
Flash Point: 9.0±16.0 °C
Index of Refraction: 1.392
Molar Refractivity: 20.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.81
ACD/LogD (pH 5.5): 1.01
ACD/BCF (pH 5.5): 3.46
ACD/KOC (pH 5.5): 84.60
ACD/LogD (pH 7.4): 1.01
ACD/BCF (pH 7.4): 3.46
ACD/KOC (pH 7.4): 84.60
Polar Surface Area: 9 Å2
Polarizability: 8.0±0.5 10-24cm3
Surface Tension: 25.3±3.0 dyne/cm
Molar Volume: 84.7±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) =  0.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  56.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -75.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  306  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  50 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.84e+004
       log Kow used: 0.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  88172 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.81E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.600E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.28  (KowWin est)
  Log Kaw used:  -0.808  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.088
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3668
   Biowin2 (Non-Linear Model)     :   0.1953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0356  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7369  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5549
   Biowin6 (MITI Non-Linear Model):   0.6993
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5253
 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):  4.05E+004 Pa (304 mm Hg)
  Log Koa (Koawin est  ): 1.088
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.4E-011 
       Octanol/air (Koa) model:  3.01E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.67E-009 
       Mackay model           :  5.92E-009 
       Octanol/air (Koa) model:  2.4E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.2734 E-12 cm3/molecule-sec
      Half-Life =     0.700 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.404 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.000000 E-17 cm3/molecule-sec
      Half-Life =60413088865600078000000000000000000000000.000 Days (at 7E11 mol
cm3)
   Fraction sorbed to airborne particulates (phi): 4.3E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.395
      Log Koc:  0.643 

 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: 0.28 (estimated)

 Volatilization from Water:
    Henry LC:  0.00381 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      0.983  hours   (58.98 min)
    Half-Life from Model Lake :      80.92  hours   (3.372 days)

 Removal In Wastewater Treatment:
    Total removal:              60.58  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     0.86  percent
    Total to Air:               59.68  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       18              16.8         1000       
   Water     73.6            360          1000       
   Soil      8.27            720          1000       
   Sediment  0.137           3.24e+003    0          
     Persistence Time: 87.3 hr




                    

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