ChemSpider 2D Image | 3-Ethynyltetrahydrofuran | C6H8O

3-Ethynyltetrahydrofuran

  • Molecular FormulaC6H8O
  • Average mass96.127 Da
  • Monoisotopic mass96.057518 Da
  • ChemSpider ID11480534

More details:






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

1100987-19-6 [RN]
3-Ethinyltetrahydrofuran [German] [ACD/IUPAC Name]
3-Ethynyltetrahydrofuran [ACD/IUPAC Name]
3-Éthynyltétrahydrofurane [French] [ACD/IUPAC Name]
Furan, 3-ethynyltetrahydro- [ACD/Index Name]
3-ethynyloxolane
3-ethynyl-tetrahydrofuran
AK172104
Chemistry 13232
DA-15587
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 110.1±29.0 °C at 760 mmHg
Vapour Pressure: 28.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.4±3.0 kJ/mol
Flash Point: 9.5±20.0 °C
Index of Refraction: 1.455
Molar Refractivity: 27.3±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.43
ACD/LogD (pH 5.5): 0.74
ACD/BCF (pH 5.5): 2.16
ACD/KOC (pH 5.5): 60.40
ACD/LogD (pH 7.4): 0.74
ACD/BCF (pH 7.4): 2.16
ACD/KOC (pH 7.4): 60.40
Polar Surface Area: 9 Å2
Polarizability: 10.8±0.5 10-24cm3
Surface Tension: 31.5±5.0 dyne/cm
Molar Volume: 100.6±5.0 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) =  1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  119.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -37.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  19.4  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.452e+004
       log Kow used: 1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26290 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.690E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.07  (KowWin est)
  Log Kaw used:  -3.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.194
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3544
   Biowin2 (Non-Linear Model)     :   0.1436
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9781  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6993  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4992
   Biowin6 (MITI Non-Linear Model):   0.5556
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2582
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.41E+003 Pa (18.1 mm Hg)
  Log Koa (Koawin est  ): 4.194
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E-009 
       Octanol/air (Koa) model:  3.84E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.49E-008 
       Mackay model           :  9.94E-008 
       Octanol/air (Koa) model:  3.07E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.8884 E-12 cm3/molecule-sec
      Half-Life =     0.448 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.373 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 7.22E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.28
      Log Koc:  1.184 

 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 = 0.127 (BCF = 1.339)
       log Kow used: 1.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       32.2  hours   (1.342 days)
    Half-Life from Model Lake :      433.5  hours   (18.06 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                1.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.67            10.7         1000       
   Water     43.6            360          1000       
   Soil      54.6            720          1000       
   Sediment  0.0887          3.24e+003    0          
     Persistence Time: 328 hr




                    

Click to predict properties on the Chemicalize site






Advertisement