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ChemSpider 2D Image | clavubicyclone | C25H34O7

clavubicyclone

  • Molecular FormulaC25H34O7
  • Average mass446.533 Da
  • Monoisotopic mass446.230438 Da
  • ChemSpider ID10478846

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 4 defined stereocentres

More details:

Date of deprecation: 10:10, Aug 26, 2015
Reason for deprecation: Deprecate record: there are no supporting data sources.

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

(5S,10α)-4,8-Diacétoxy-9-oxo-5,10-cycloprosta-6,11,14-trién-1-oate de méthyle [French] [ACD/IUPAC Name]
5,10-Cycloprosta-6,11,14-trien-1-oic acid, 4,8-bis(acetyloxy)-9-oxo-, methyl ester, (5S,10α)- [ACD/Index Name]
clavubicyclone
Methyl (5S,10α)-4,8-diacetoxy-9-oxo-5,10-cycloprosta-6,11,14-trien-1-oate [ACD/IUPAC Name]
Methyl-(5S,10α)-4,8-diacetoxy-9-oxo-5,10-cycloprosta-6,11,14-trien-1-oat [German] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 540.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.8±3.0 kJ/mol
Flash Point: 229.7±30.2 °C
Index of Refraction: 1.524
Molar Refractivity: 118.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 0
ACD/LogP: 4.62
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 941.54
ACD/KOC (pH 5.5): 4680.29
ACD/LogD (pH 7.4): 4.22
ACD/BCF (pH 7.4): 941.54
ACD/KOC (pH 7.4): 4680.29
Polar Surface Area: 96 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 44.5±5.0 dyne/cm
Molar Volume: 388.6±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) =  5.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-009  (Modified Grain method)
    Subcooled liquid VP: 7.74E-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):  0.0127
       log Kow used: 5.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1942 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 :   6.88E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.264E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.96  (KowWin est)
  Log Kaw used:  -8.551  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.511
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9888
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6967  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9838  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9529
   Biowin6 (MITI Non-Linear Model):   0.7452
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2831
 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):  1.03E-005 Pa (7.74E-008 mm Hg)
  Log Koa (Koawin est  ): 14.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.291 
       Octanol/air (Koa) model:  79.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.913 
       Mackay model           :  0.959 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.1437 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 230.7437 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.575 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.556 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    21.531250 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    28.531250 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.277 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.964 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.936 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.311E+004
      Log Koc:  4.864 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.252E-001  L/mol-sec
  Kb Half-Life at pH 8:      64.074  days   
  Kb Half-Life at pH 7:       1.754  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.890 (BCF = 7769)
       log Kow used: 5.96 (estimated)

 Volatilization from Water:
    Henry LC:  6.88E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.798E+007  hours   (7.493E+005 days)
    Half-Life from Model Lake : 1.962E+008  hours   (8.174E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              91.98  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.21  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       0.00315         0.605        1000       
   Water     3.63            900          1000       
   Soil      45.9            1.8e+003     1000       
   Sediment  50.5            8.1e+003     0          
     Persistence Time: 3.03e+003 hr

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