ChemSpider 2D Image | briarellin F | C28H44O6

briarellin F

  • Molecular FormulaC28H44O6
  • Average mass476.645 Da
  • Monoisotopic mass476.313782 Da
  • ChemSpider ID8799796

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1S,2S,3R,4S,7S,8R,11S,12R,17S)-4-Hydroxy-4,8,11-trimethyl-15-methylen-14-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-12-yl-octanoat [German] [ACD/IUPAC Name]
(1S,2S,3R,4S,7S,8R,11S,12R,17S)-4-Hydroxy-4,8,11-trimethyl-15-methylene-14-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-12-yl octanoate [ACD/IUPAC Name]
briarellin F
Octanoate de (1S,2S,3R,4S,7S,8R,11S,12R,17S)-4-hydroxy-4,8,11-triméthyl-15-méthylène-14-oxo-10,18-dioxatétracyclo[9.7.0.02,7.03,17]octadéc-12-yle [French] [ACD/IUPAC Name]
Octanoic acid, (2S,2aR,3S,5aS,6R,9S,9aS,9bS,10R)-decahydro-3-hydroxy-3,6,9-trimethyl-13-methylene-12-oxo-2,9-pentano-2H-furo[2,3,4-ef][3]benzoxepin-10-yl ester [ACD/Index Name]
briarellin-F

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

Density: 1.1±0.1 g/cm3
Boiling Point: 586.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.5±6.0 kJ/mol
Flash Point: 185.2±23.6 °C
Index of Refraction: 1.529
Molar Refractivity: 129.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.46
ACD/LogD (pH 5.5): 6.31
ACD/BCF (pH 5.5): 36864.39
ACD/KOC (pH 5.5): 64619.10
ACD/LogD (pH 7.4): 6.31
ACD/BCF (pH 7.4): 36864.39
ACD/KOC (pH 7.4): 64619.10
Polar Surface Area: 82 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 44.2±5.0 dyne/cm
Molar Volume: 421.1±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) =  5.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-013  (Modified Grain method)
    Subcooled liquid VP: 1.91E-011 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):  0.04743
       log Kow used: 5.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.080305 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.06E-016  atm-m3/mole
   Group Method:   1.38E-018  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.693E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.67  (KowWin est)
  Log Kaw used:  -13.684  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.354
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2525
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1203  (months      )
   Biowin4 (Primary Survey Model) :   3.3095  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3900
   Biowin6 (MITI Non-Linear Model):   0.0123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5180
 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):  2.55E-009 Pa (1.91E-011 mm Hg)
  Log Koa (Koawin est  ): 19.354
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E+003 
       Octanol/air (Koa) model:  5.55E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 177.5245 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.723 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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    :  370.7
      Log Koc:  2.569 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.455E-003  L/mol-sec
  Kb Half-Life at pH 8:      15.097  years  
  Kb Half-Life at pH 7:     150.970  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.662 (BCF = 4594)
       log Kow used: 5.67 (estimated)

 Volatilization from Water:
    Henry LC:  5.06E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.526E+012  hours   (1.053E+011 days)
    Half-Life from Model Lake : 2.756E+013  hours   (1.148E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              90.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.33  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       0.000103        1.36         1000       
   Water     3.4             1.44e+003    1000       
   Soil      56.8            2.88e+003    1000       
   Sediment  39.8            1.3e+004     0          
     Persistence Time: 4.61e+003 hr

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