ChemSpider 2D Image | 3-(Methacryloyloxy)-14,15-epoxybufa-20,22-dienolide | C28H36O5

3-(Methacryloyloxy)-14,15-epoxybufa-20,22-dienolide

  • Molecular FormulaC28H36O5
  • Average mass452.582 Da
  • Monoisotopic mass452.256287 Da
  • ChemSpider ID283594

More details:

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

3-(Methacryloyloxy)-14,15-epoxybufa-20,22-dienolid [German] [ACD/IUPAC Name]
3-(Methacryloyloxy)-14,15-epoxybufa-20,22-dienolide [ACD/IUPAC Name]
3-(Méthacryloyloxy)-14,15-époxybufa-20,22-diénolide [French] [ACD/IUPAC Name]
Bufa-20,22-dienolide, 14,15-epoxy-3-[(2-methyl-1-oxo-2-propen-1-yl)oxy]- [ACD/Index Name]

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

NCI60_002167 [DBID]
NSC267712 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 580.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.9±3.0 kJ/mol
Flash Point: 247.8±30.2 °C
Index of Refraction: 1.580
Molar Refractivity: 123.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.96
ACD/LogD (pH 5.5): 4.82
ACD/BCF (pH 5.5): 2714.02
ACD/KOC (pH 5.5): 9985.64
ACD/LogD (pH 7.4): 4.82
ACD/BCF (pH 7.4): 2714.02
ACD/KOC (pH 7.4): 9985.64
Polar Surface Area: 65 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 47.8±5.0 dyne/cm
Molar Volume: 372.6±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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.72E-011  (Modified Grain method)
    Subcooled liquid VP: 6.42E-009 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):  0.08681
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12092 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Epoxides
       Methacrylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.23E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.238E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -6.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.469
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0187
   Biowin2 (Non-Linear Model)     :   0.0207
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8344  (months      )
   Biowin4 (Primary Survey Model) :   3.1826  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5221
   Biowin6 (MITI Non-Linear Model):   0.0376
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4099
 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):  8.56E-007 Pa (6.42E-009 mm Hg)
  Log Koa (Koawin est  ): 11.469
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.5 
       Octanol/air (Koa) model:  0.0723 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.853 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.4756 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.065 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.402500 E-17 cm3/molecule-sec
      Half-Life =     0.179 Days (at 7E11 mol/cm3)
      Half-Life =      4.296 Hrs
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.209E+005
      Log Koc:  5.082 

 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 = 3.103 (BCF = 1269)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  7.23E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.723E+005  hours   (7178 days)
    Half-Life from Model Lake :  1.88E+006  hours   (7.832E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              75.71  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    75.05  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0288          1.42         1000       
   Water     9.12            1.44e+003    1000       
   Soil      66.4            2.88e+003    1000       
   Sediment  24.4            1.3e+004     0          
     Persistence Time: 2.19e+003 hr

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