Found 1 result

Search term: QKPKBBFSFQAMIY (Found by InChIKey (skeleton match))
ChemSpider 2D Image | Vinyl azlactone | C7H9NO2

Vinyl azlactone

  • Molecular FormulaC7H9NO2
  • Average mass139.152 Da
  • Monoisotopic mass139.063324 Da
  • ChemSpider ID7988545

More details:

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

29513-26-6 [RN]
2-Vinyl-4,4-dimethylazlactone
4,4-Dimethyl-2-vinyl-1,3-oxazol-5(4H)-on
4,4-Dimethyl-2-vinyl-1,3-oxazol-5(4H)-on [German] [ACD/IUPAC Name]
4,4-Dimethyl-2-vinyl-1,3-oxazol-5(4H)-one [ACD/IUPAC Name]
4,4-Diméthyl-2-vinyl-1,3-oxazol-5(4H)-one [French] [ACD/IUPAC Name]
4,4-Dimethyl-2-vinyloxazol-5(4H)-one
5(4H)-Oxazolone, 2-ethenyl-4,4-dimethyl- [ACD/Index Name]
Vinyl azlactone
[29513-26-6] [RN]
More...

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

CCRIS 4693 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 156.8±23.0 °C at 760 mmHg
Vapour Pressure: 2.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.4±3.0 kJ/mol
Flash Point: 49.1±17.1 °C
Index of Refraction: 1.499
Molar Refractivity: 37.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.88
ACD/LogD (pH 5.5): 0.51
ACD/BCF (pH 5.5): 1.43
ACD/KOC (pH 5.5): 45.04
ACD/LogD (pH 7.4): 0.51
ACD/BCF (pH 7.4): 1.44
ACD/KOC (pH 7.4): 45.17
Polar Surface Area: 39 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 33.2±7.0 dyne/cm
Molar Volume: 127.8±7.0 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) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  249.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  47.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0167  (Modified Grain method)
    Subcooled liquid VP: 0.0268 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4817
       log Kow used: 1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  713.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.348E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (KowWin est)
  Log Kaw used:  -2.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.600
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6715
   Biowin2 (Non-Linear Model)     :   0.9674
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8197  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7225  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7289
   Biowin6 (MITI Non-Linear Model):   0.8143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2940
 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):  3.57 Pa (0.0268 mm Hg)
  Log Koa (Koawin est  ): 3.600
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.4E-007 
       Octanol/air (Koa) model:  9.77E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.03E-005 
       Mackay model           :  6.72E-005 
       Octanol/air (Koa) model:  7.82E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.6346 E-12 cm3/molecule-sec
      Half-Life =     0.402 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.819 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 4.87E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.84
      Log Koc:  1.739 

 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 = 0.421 (BCF = 2.638)
       log Kow used: 1.46 (estimated)

 Volatilization from Water:
    Henry LC:  0.000177 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.106  hours
    Half-Life from Model Lake :      154.6  hours   (6.442 days)

 Removal In Wastewater Treatment:
    Total removal:               9.79  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:                7.96  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.03            9.08         1000       
   Water     42.8            360          1000       
   Soil      54.1            720          1000       
   Sediment  0.0997          3.24e+003    0          
     Persistence Time: 228 hr

Click to predict properties on the Chemicalize site


Advertisement