ChemSpider 2D Image | Methoxyacetylene | C3H4O

Methoxyacetylene

  • Molecular FormulaC3H4O
  • Average mass56.063 Da
  • Monoisotopic mass56.026215 Da
  • ChemSpider ID122358

More details:

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

6443-91-0 [RN]
Ethyne, methoxy- [ACD/Index Name]
Methoxyacetylen [German] [ACD/IUPAC Name]
Methoxyacetylene [ACD/IUPAC Name]
Méthoxyacétylène [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.8±0.1 g/cm3
Boiling Point: 50.0±0.0 °C at 760 mmHg
Vapour Pressure: 305.4±0.0 mmHg at 25°C
Enthalpy of Vaporization: 28.1±3.0 kJ/mol
Flash Point: -3.3±16.0 °C
Index of Refraction: 1.373
Molar Refractivity: 15.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.27
ACD/LogD (pH 5.5): 0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 34.17
ACD/LogD (pH 7.4): 0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 34.17
Polar Surface Area: 9 Å2
Polarizability: 6.2±0.5 10-24cm3
Surface Tension: 23.5±3.0 dyne/cm
Molar Volume: 68.2±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) =  -0.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  29.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -88.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  637  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.084e+005
       log Kow used: -0.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4287e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.255E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.21  (KowWin est)
  Log Kaw used:  -0.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  0.721
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3735
   Biowin2 (Non-Linear Model)     :   0.2285
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0666  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7571  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5472
   Biowin6 (MITI Non-Linear Model):   0.6941
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4993
 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):  8.48E+004 Pa (636 mm Hg)
  Log Koa (Koawin est  ): 0.721
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.54E-011 
       Octanol/air (Koa) model:  1.29E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.28E-009 
       Mackay model           :  2.83E-009 
       Octanol/air (Koa) model:  1.03E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.9296 E-12 cm3/molecule-sec
      Half-Life =     1.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.926 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): 2.05E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.383
      Log Koc:  0.377 

 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: -0.21 (estimated)

 Volatilization from Water:
    Henry LC:  0.00287 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.9168  hours   (55.01 min)
    Half-Life from Model Lake :      72.78  hours   (3.033 days)

 Removal In Wastewater Treatment:
    Total removal:              53.97  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     0.95  percent
    Total to Air:               52.96  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       22.7            25.8         1000       
   Water     67.9            360          1000       
   Soil      9.3             720          1000       
   Sediment  0.125           3.24e+003    0          
     Persistence Time: 96 hr

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