ChemSpider 2D Image | bipinnatin d | C24H26O9

bipinnatin d

  • Molecular FormulaC24H26O9
  • Average mass458.458 Da
  • Monoisotopic mass458.157684 Da
  • ChemSpider ID9928600

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2R,4S,6R,10S,12R,13R)-4,15-Dimethyl-8-oxo-12-(3-oxo-1-propen-2-yl)-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-trien-10,13-diyl-diacetat [German] [ACD/IUPAC Name]
(2R,4S,6R,10S,12R,13R)-4,15-Dimethyl-8-oxo-12-(3-oxo-1-propen-2-yl)-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-triene-10,13-diyl diacetate [ACD/IUPAC Name]
3,7,17-Trioxatetracyclo[12.2.1.16,9.02,4]octadeca-9(18),14,16-triene-12-acetaldehyde, 10,13-bis(acetyloxy)-4,15-dimethyl-α-methylene-8-oxo-, (2R,4S,6R,10S,12R,13R)- [ACD/Index Name]
bipinnatin d
Diacétate de (2R,4S,6R,10S,12R,13R)-4,15-diméthyl-8-oxo-12-(3-oxo-1-propén-2-yl)-3,7,17-trioxatétracyclo[12.2.1.16,9.02,4]octadéca-1(16),9(18),14-triène-10,13-diyle [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 635.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.9±3.0 kJ/mol
Flash Point: 338.1±31.5 °C
Index of Refraction: 1.565
Molar Refractivity: 112.5±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.95
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 39.60
ACD/KOC (pH 5.5): 484.41
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 39.60
ACD/KOC (pH 7.4): 484.41
Polar Surface Area: 122 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 52.6±5.0 dyne/cm
Molar Volume: 345.2±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.66E-011  (Modified Grain method)
    Subcooled liquid VP: 3.05E-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):  36.2
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.012 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.47E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.433E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -14.412  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.242
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8598
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3333  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8381  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9866
   Biowin6 (MITI Non-Linear Model):   0.6995
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0993
 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):  4.07E-007 Pa (3.05E-009 mm Hg)
  Log Koa (Koawin est  ): 16.242
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.38 
       Octanol/air (Koa) model:  4.29E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 284.7419 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.046 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.575750 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.631 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6200
      Log Koc:  3.792 

 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 = 0.707 (BCF = 5.098)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  9.47E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.324E+013  hours   (5.516E+011 days)
    Half-Life from Model Lake : 1.444E+014  hours   (6.017E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       4.05e-007       0.722        1000       
   Water     26.3            900          1000       
   Soil      73.6            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.34e+003 hr

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