ChemSpider 2D Image | tropolactone D | C26H36O7

tropolactone D

  • Molecular FormulaC26H36O7
  • Average mass460.560 Da
  • Monoisotopic mass460.246094 Da
  • ChemSpider ID10481559

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1R,5aR,7aS,12aS,13aS,13bS)-1-Hydroxy-5,5,7a,9,12,12a,13b-heptaméthyl-3,10-dioxo-1,2,3,5a,6,7,7a,10,12a,13,13a,13b-dodécahydro-5H-oxépino[4,3-a]xanthène-11-carboxylate de méthyle [French] [ACD/IUPAC Name]
5H-Oxepino[4,3-a]xanthene-11-carboxylic acid, 1,2,3,5a,6,7,7a,10,12a,13,13a,13b-dodecahydro-1-hydroxy-5,5,7a,9,12,12a,13b-heptamethyl-3,10-dioxo-, methyl ester, (1R,5aR,7aS,12aS,13aS,13bS)- [ACD/Index Name]
Methyl (1R,5aR,7aS,12aS,13aS,13bS)-1-hydroxy-5,5,7a,9,12,12a,13b-heptamethyl-3,10-dioxo-1,2,3,5a,6,7,7a,10,12a,13,13a,13b-dodecahydro-5H-oxepino[4,3-a]xanthene-11-carboxylate [ACD/IUPAC Name]
Methyl-(1R,5aR,7aS,12aS,13aS,13bS)-1-hydroxy-5,5,7a,9,12,12a,13b-heptamethyl-3,10-dioxo-1,2,3,5a,6,7,7a,10,12a,13,13a,13b-dodecahydro-5H-oxepino[4,3-a]xanthen-11-carboxylat [German] [ACD/IUPAC Name]
tropolactone D

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

Density: 1.2±0.1 g/cm3
Boiling Point: 600.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 102.6±6.0 kJ/mol
Flash Point: 197.0±25.0 °C
Index of Refraction: 1.554
Molar Refractivity: 120.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 3.66
ACD/BCF (pH 5.5): 354.40
ACD/KOC (pH 5.5): 2325.57
ACD/LogD (pH 7.4): 3.66
ACD/BCF (pH 7.4): 354.40
ACD/KOC (pH 7.4): 2325.57
Polar Surface Area: 99 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 47.9±5.0 dyne/cm
Molar Volume: 375.0±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) =  1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.29E-015  (Modified Grain method)
    Subcooled liquid VP: 1.7E-012 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):  311.8
       log Kow used: 1.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  234.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.417E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.31  (KowWin est)
  Log Kaw used:  -13.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.642
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0409
   Biowin2 (Non-Linear Model)     :   0.0065
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7421  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1249  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6998
   Biowin6 (MITI Non-Linear Model):   0.1372
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6718
 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):  2.27E-010 Pa (1.7E-012 mm Hg)
  Log Koa (Koawin est  ): 14.642
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E+004 
       Octanol/air (Koa) model:  108 
   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 =  96.6581 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.328 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec
      Half-Life =     0.168 Days (at 7E11 mol/cm3)
      Half-Life =      4.030 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    :  104.6
      Log Koc:  2.019 

 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 = 0.312 (BCF = 2.051)
       log Kow used: 1.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.102E+012  hours   (4.592E+010 days)
    Half-Life from Model Lake : 1.202E+013  hours   (5.01E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.00632         1.6          1000       
   Water     42.4            4.32e+003    1000       
   Soil      57.5            8.64e+003    1000       
   Sediment  0.101           3.89e+004    0          
     Persistence Time: 1.77e+003 hr

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