ChemSpider 2D Image | bipinnatin c | C24H28O10

bipinnatin c

  • Molecular FormulaC24H28O10
  • Average mass476.473 Da
  • Monoisotopic mass476.168243 Da
  • ChemSpider ID8565670

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1R,2S,4S,5R,10R,12S,14R,15R)-7,12-Dimethyl-4-[(2S)-2-methyl-2-oxiranyl]-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-2,5-diyl-diacetat [German] [ACD/IUPAC Name]
(1R,2S,4S,5R,10R,12S,14R,15R)-7,12-Dimethyl-4-[(2S)-2-methyl-2-oxiranyl]-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-diene-2,5-diyl diacetate [ACD/IUPAC Name]
11,16,18,19-Tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-17-one, 2,5-bis(acetyloxy)-7,12-dimethyl-4-[(2S)-2-methyloxiranyl]-, (1R,2S,4S,5R,10R,12S,14R,15R)- [ACD/Index Name]
bipinnatin c
Diacétate de (1R,2S,4S,5R,10R,12S,14R,15R)-7,12-diméthyl-4-[(2S)-2-méthyl-2-oxiranyl]-17-oxo-11,16,18,19-tétraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadéca-6,8-diène-2,5-diyle [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 606.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.2±3.0 kJ/mol
Flash Point: 320.6±31.5 °C
Index of Refraction: 1.584
Molar Refractivity: 112.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 0.17
ACD/LogD (pH 5.5): 0.96
ACD/BCF (pH 5.5): 3.13
ACD/KOC (pH 5.5): 78.85
ACD/LogD (pH 7.4): 0.96
ACD/BCF (pH 7.4): 3.13
ACD/KOC (pH 7.4): 78.85
Polar Surface Area: 130 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 57.3±5.0 dyne/cm
Molar Volume: 335.7±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) =  1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.96E-011  (Modified Grain method)
    Subcooled liquid VP: 5.56E-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):  50.69
       log Kow used: 1.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  243.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.63E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.898E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (KowWin est)
  Log Kaw used:  -14.638  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.158
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4960
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8296  (months      )
   Biowin4 (Primary Survey Model) :   3.2891  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6738
   Biowin6 (MITI Non-Linear Model):   0.1426
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3444
 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):  7.41E-007 Pa (5.56E-009 mm Hg)
  Log Koa (Koawin est  ): 16.158
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.05 
       Octanol/air (Koa) model:  3.53E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 238.9442 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.537 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  503.3
      Log Koc:  2.702 

 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 = 0.472 (BCF = 2.968)
       log Kow used: 1.52 (estimated)

 Volatilization from Water:
    Henry LC:  5.63E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.27E+013  hours   (9.458E+011 days)
    Half-Life from Model Lake : 2.476E+014  hours   (1.032E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       1.22e-007       1.07         1000       
   Water     34.2            1.44e+003    1000       
   Soil      65.7            2.88e+003    1000       
   Sediment  0.0888          1.3e+004     0          
     Persistence Time: 1.51e+003 hr

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