ChemSpider 2D Image | floresolide B | C21H24O3

floresolide B

  • Molecular FormulaC21H24O3
  • Average mass324.414 Da
  • Monoisotopic mass324.172546 Da
  • ChemSpider ID10272731

  • Double-bond stereo - Double-bond stereo

More details:

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

(9E)-3-Hydroxy-6-isopropenyl-9-methyl-15-oxatricyclo[11.3.2.05,16]octadeca-1(16),2,4,9,13(18)-pentaen-14-on [German] [ACD/IUPAC Name]
(9E)-3-Hydroxy-6-isopropenyl-9-methyl-15-oxatricyclo[11.3.2.05,16]octadeca-1(16),2,4,9,13(18)-pentaen-14-one [ACD/IUPAC Name]
(9E)-3-Hydroxy-6-isopropényl-9-méthyl-15-oxatricyclo[11.3.2.05,16]octadéca-1(16),2,4,9,13(18)-pentaén-14-one [French] [ACD/IUPAC Name]
4H-14,3-Ethanylylidene-2H-1-benzoxacyclododecin-2-one, 5,8,9,10-tetrahydro-12-hydroxy-7-methyl-10-(1-methylethenyl)-, (6E)- [ACD/Index Name]
floresolide B

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

Density: 1.2±0.1 g/cm3
Boiling Point: 508.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.8±3.0 kJ/mol
Flash Point: 207.7±22.9 °C
Index of Refraction: 1.591
Molar Refractivity: 94.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.47
ACD/LogD (pH 5.5): 5.20
ACD/BCF (pH 5.5): 5299.68
ACD/KOC (pH 5.5): 16121.08
ACD/LogD (pH 7.4): 5.20
ACD/BCF (pH 7.4): 5246.92
ACD/KOC (pH 7.4): 15960.58
Polar Surface Area: 47 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 47.8±5.0 dyne/cm
Molar Volume: 279.2±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) =  6.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.2E-010  (Modified Grain method)
    Subcooled liquid VP: 1.72E-008 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):  0.1478
       log Kow used: 6.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0844 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.242E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.27  (KowWin est)
  Log Kaw used:  -6.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.398
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9924
   Biowin2 (Non-Linear Model)     :   0.9895
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5291  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5113  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2104
   Biowin6 (MITI Non-Linear Model):   0.0810
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2386
 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):  2.29E-006 Pa (1.72E-008 mm Hg)
  Log Koa (Koawin est  ): 12.398
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31 
       Octanol/air (Koa) model:  0.614 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 321.6179 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.945 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    51.593750 E-17 cm3/molecule-sec
      Half-Life =     0.022 Days (at 7E11 mol/cm3)
      Half-Life =     31.985 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.535E+005
      Log Koc:  5.404 

 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 = 4.129 (BCF = 1.345e+004)
       log Kow used: 6.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.794E+004  hours   (2414 days)
    Half-Life from Model Lake : 6.323E+005  hours   (2.634E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.24  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       0.00559         0.32         1000       
   Water     3.16            900          1000       
   Soil      32.5            1.8e+003     1000       
   Sediment  64.3            8.1e+003     0          
     Persistence Time: 2.7e+003 hr

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