ChemSpider 2D Image | vinyl ether | C4H6O

vinyl ether

  • Molecular FormulaC4H6O
  • Average mass70.090 Da
  • Monoisotopic mass70.041862 Da
  • ChemSpider ID7733

More details:



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

(Vinyloxy)ethen [German] [ACD/IUPAC Name]
(Vinyloxy)ethene [ACD/IUPAC Name]
(Vinyloxy)éthène [French] [ACD/IUPAC Name]
109-93-3 [RN]
203-720-5 [EINECS]
2H2T044E11
Divinyl ether
Ethene, 1,1'-oxybis- [ACD/Index Name]
vinyl ether [Wiki]
vinylether
More...

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

UN 1167 [DBID]
UN1167 [DBID]
UNII:2H2T044E11 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 28.3±9.0 °C at 760 mmHg
Vapour Pressure: 675.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 26.3±3.0 kJ/mol
Flash Point: -42.6±14.4 °C
Index of Refraction: 1.394
Molar Refractivity: 21.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.00
ACD/LogD (pH 5.5): 0.82
ACD/BCF (pH 5.5): 2.46
ACD/KOC (pH 5.5): 66.30
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 2.46
ACD/KOC (pH 7.4): 66.30
Polar Surface Area: 9 Å2
Polarizability: 8.6±0.5 10-24cm3
Surface Tension: 18.5±3.0 dyne/cm
Molar Volume: 91.1±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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  43.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -104.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  676  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -101 deg C
    BP  (exp database):  28.3 deg C
    VP  (exp database):  6.70E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4944
       log Kow used: 1.68 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  7690 mg/L (25 deg C)
        Exper. Ref:  SUZUKI,T (1991)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48141 mg/L
    Wat Sol (Exper. database match) =  7690.00
       Exper. Ref:  SUZUKI,T (1991)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.81E-002  atm-m3/mole
   Group Method:   1.14E-002  atm-m3/mole
   Exper Database: 8.04E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.261E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -0.483  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.163
      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)    :   0.5422
   Biowin6 (MITI Non-Linear Model):   0.6379
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1377
 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):  8.93E+004 Pa (670 mm Hg)
  Log Koa (Koawin est  ): 2.163
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.36E-011 
       Octanol/air (Koa) model:  3.57E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.21E-009 
       Mackay model           :  2.69E-009 
       Octanol/air (Koa) model:  2.86E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.6000 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.440 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 1.95E-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 = 0.596 (BCF = 3.944)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  0.00804 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:     0.9153  hours   (54.92 min)
    Half-Life from Model Lake :      80.18  hours   (3.341 days)

 Removal In Wastewater Treatment:
    Total removal:              76.06  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     0.75  percent
    Total to Air:               75.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.6             4.59         1000       
   Water     82.4            360          1000       
   Soil      10.8            720          1000       
   Sediment  0.219           3.24e+003    0          
     Persistence Time: 76.2 hr




                    

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