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ChemSpider 2D Image | (4S)-4-Vinyldihydrofuran-2(3H)-on | C6H8O2

(4S)-4-Vinyldihydrofuran-2(3H)-on

  • Molecular FormulaC6H8O2
  • Average mass112.127 Da
  • Monoisotopic mass112.052429 Da
  • ChemSpider ID9150641
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(4S)-4-Vinyldihydro-2(3H)-furanon [German] [ACD/IUPAC Name]
(4S)-4-Vinyldihydro-2(3H)-furanone [ACD/IUPAC Name]
(4S)-4-Vinyldihydro-2(3H)-furanone [French] [ACD/IUPAC Name]
(4S)-4-Vinyldihydrofuran-2(3H)-on
(4S)-4-vinyldihydrofuran-2(3H)-one
(4S)-4-vinyltetrahydrofuran-2-one
(S)-4-vinyl-dihydrofuran-2(3H)-one
107080-45-5 [RN]
2(3H)-Furanone, 4-ethenyldihydro-, (4S)- [ACD/Index Name]
(S)-4-vinyldihydrofuran-2(3H)-one
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 209.0±29.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.5±3.0 kJ/mol
Flash Point: 76.3±21.7 °C
Index of Refraction: 1.551
Molar Refractivity: 31.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.04
ACD/LogD (pH 5.5): 0.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 27.09
ACD/LogD (pH 7.4): 0.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 27.09
Polar Surface Area: 26 Å2
Polarizability: 12.3±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 97.1±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) =  0.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  209.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -24.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.219  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.277e+004
       log Kow used: 0.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6934.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.555E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.47  (KowWin est)
  Log Kaw used:  -2.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.728
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8683
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0916  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9149  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7928
   Biowin6 (MITI Non-Linear Model):   0.8970
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5868
 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):  26.9 Pa (0.202 mm Hg)
  Log Koa (Koawin est  ): 2.728
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E-007 
       Octanol/air (Koa) model:  1.31E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.02E-006 
       Mackay model           :  8.91E-006 
       Octanol/air (Koa) model:  1.05E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.5827 E-12 cm3/molecule-sec
      Half-Life =     0.362 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.339 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 6.47E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.33
      Log Koc:  1.349 

 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: 0.47 (estimated)

 Volatilization from Water:
    Henry LC:  0.000135 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.673  hours
    Half-Life from Model Lake :      150.7  hours   (6.278 days)

 Removal In Wastewater Treatment:
    Total removal:               8.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.67  percent
    Total to Air:                6.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.42            6.29         1000       
   Water     51.7            360          1000       
   Soil      45.8            720          1000       
   Sediment  0.0972          3.24e+003    0          
     Persistence Time: 206 hr




                    

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