ChemSpider 2D Image | 14-Hydroxybufa-3,5,20,22-tetraenolide | C24H30O3

14-Hydroxybufa-3,5,20,22-tetraenolide

  • Molecular FormulaC24H30O3
  • Average mass366.493 Da
  • Monoisotopic mass366.219482 Da
  • ChemSpider ID2819516

More details:






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

14-Hydroxybufa-3,5,20,22-tetraenolid [German] [ACD/IUPAC Name]
14-Hydroxybufa-3,5,20,22-tetraenolide [ACD/IUPAC Name]
14-Hydroxybufa-3,5,20,22-tétraénolide [French] [ACD/IUPAC Name]
Bufa-3,5,20,22-tetraenolide, 14-hydroxy- [ACD/Index Name]
14[β]-hydroxybufa-3,5,20,22-tetraenolide
545-51-7 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 546.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.9±6.0 kJ/mol
Flash Point: 220.1±22.9 °C
Index of Refraction: 1.609
Molar Refractivity: 105.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 4.04
ACD/BCF (pH 5.5): 693.52
ACD/KOC (pH 5.5): 3760.38
ACD/LogD (pH 7.4): 4.04
ACD/BCF (pH 7.4): 693.52
ACD/KOC (pH 7.4): 3760.38
Polar Surface Area: 47 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 50.4±5.0 dyne/cm
Molar Volume: 304.8±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.67E-012  (Modified Grain method)
    Subcooled liquid VP: 5.43E-010 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):  3.753
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3148 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.13E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.571E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -5.478  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.728
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1955
   Biowin2 (Non-Linear Model)     :   0.0361
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8931  (months      )
   Biowin4 (Primary Survey Model) :   3.0876  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3818
   Biowin6 (MITI Non-Linear Model):   0.0505
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3168
 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):  7.24E-008 Pa (5.43E-010 mm Hg)
  Log Koa (Koawin est  ): 9.728
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  41.4 
       Octanol/air (Koa) model:  0.00131 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.095 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 283.8512 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.131 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    39.487499 E-17 cm3/molecule-sec
      Half-Life =     0.029 Days (at 7E11 mol/cm3)
      Half-Life =     41.791 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.422E+004
      Log Koc:  4.646 

 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 = 2.571 (BCF = 372.2)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  8.13E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.379E+004  hours   (574.5 days)
    Half-Life from Model Lake : 1.506E+005  hours   (6274 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       0.0107          0.393        1000       
   Water     12.7            1.44e+003    1000       
   Soil      80.3            2.88e+003    1000       
   Sediment  6.96            1.3e+004     0          
     Persistence Time: 1.74e+003 hr




                    

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