ChemSpider 2D Image | pachyclavulariaenone E | C24H34O8

pachyclavulariaenone E

  • Molecular FormulaC24H34O8
  • Average mass450.522 Da
  • Monoisotopic mass450.225372 Da
  • ChemSpider ID10213106

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1S,2R,3S,7R,8R,11S,12R,14R,15R,17S)-15-Hydroxy-4,8,11,15-tetramethyl-6-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-4-en-12,14-diyl-diacetat [German] [ACD/IUPAC Name]
(1S,2R,3S,7R,8R,11S,12R,14R,15R,17S)-15-Hydroxy-4,8,11,15-tetramethyl-6-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-4-ene-12,14-diyl diacetate [ACD/IUPAC Name]
2,9-Pentano-5H-furo[2,3,4-ef][3]benzoxepin-5-one, 10,12-bis(acetyloxy)-2,2a,5a,6,7,9,9a,9b-octahydro-13-hydroxy-3,6,9,13-tetramethyl-, (2S,2aS,5aR,6R,9S,9aS,9bR,10R,12R,13R)- [ACD/Index Name]
Diacétate de (1S,2R,3S,7R,8R,11S,12R,14R,15R,17S)-15-hydroxy-4,8,11,15-tétraméthyl-6-oxo-10,18-dioxatétracyclo[9.7.0.02,7.03,17]octadéc-4-ène-12,14-diyle [French] [ACD/IUPAC Name]
pachyclavulariaenone E

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

Density: 1.3±0.1 g/cm3
Boiling Point: 557.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.5±6.0 kJ/mol
Flash Point: 183.3±23.6 °C
Index of Refraction: 1.546
Molar Refractivity: 113.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.98
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 49.81
ACD/KOC (pH 5.5): 570.87
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 49.81
ACD/KOC (pH 7.4): 570.87
Polar Surface Area: 108 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 49.0±5.0 dyne/cm
Molar Volume: 358.1±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) =  0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.47E-012  (Modified Grain method)
    Subcooled liquid VP: 2.6E-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):  1165
       log Kow used: 0.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  191.87 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 :   2.60E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.766E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.72  (KowWin est)
  Log Kaw used:  -16.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.693
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1743
   Biowin2 (Non-Linear Model)     :   0.0025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0199  (months      )
   Biowin4 (Primary Survey Model) :   3.3071  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4826
   Biowin6 (MITI Non-Linear Model):   0.0127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9905
 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):  3.47E-008 Pa (2.6E-010 mm Hg)
  Log Koa (Koawin est  ): 17.693
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  86.5 
       Octanol/air (Koa) model:  1.21E+005 
   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 = 202.3375 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 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    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.611E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.914  years  
  Kb Half-Life at pH 7:      39.144  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.78E+015  hours   (1.992E+014 days)
    Half-Life from Model Lake : 5.214E+016  hours   (2.173E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.31e-008       0.946        1000       
   Water     46              1.44e+003    1000       
   Soil      54              2.88e+003    1000       
   Sediment  0.094           1.3e+004     0          
     Persistence Time: 1.23e+003 hr

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