ChemSpider 2D Image | suregadolide A | C20H28O4

suregadolide A

  • Molecular FormulaC20H28O4
  • Average mass332.434 Da
  • Monoisotopic mass332.198761 Da
  • ChemSpider ID8647376

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3β,5β,9β,10α,12β,14β)-8,14-Dihydroxy-12,16-epoxy-3,18-cycloabiet-13(15)-en-16-on [German] [ACD/IUPAC Name]
(3β,5β,9β,10α,12β,14β)-8,14-Dihydroxy-12,16-epoxy-3,18-cycloabiet-13(15)-en-16-one [ACD/IUPAC Name]
(3β,5β,9β,10α,12β,14β)-8,14-Dihydroxy-12,16-époxy-3,18-cycloabiét-13(15)-én-16-one [French] [ACD/IUPAC Name]
6H-Cyclopropa[7,8]phenanthro[3,2-b]furan-6-one, 1,1a,1b,2,3,3a,4,7a,8,8a,8b,9,10,10a-tetradecahydro-3a,4-dihydroxy-1a,5,8b-trimethyl-, (1aS,1bR,3aS,4R,7aR,8aS,8bR,10aR)- [ACD/Index Name]
suregadolide A
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL484047/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 500.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.6±6.0 kJ/mol
Flash Point: 177.5±23.6 °C
Index of Refraction: 1.602
Molar Refractivity: 88.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 253.14
ACD/KOC (pH 5.5): 1827.81
ACD/LogD (pH 7.4): 3.46
ACD/BCF (pH 7.4): 253.14
ACD/KOC (pH 7.4): 1827.81
Polar Surface Area: 67 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 54.2±5.0 dyne/cm
Molar Volume: 258.7±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-011  (Modified Grain method)
    Subcooled liquid VP: 9.85E-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):  266.8
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1157.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Methacrylates
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.15E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.672E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -7.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.610
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3704
   Biowin2 (Non-Linear Model)     :   0.1565
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1283  (months      )
   Biowin4 (Primary Survey Model) :   3.2662  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6127
   Biowin6 (MITI Non-Linear Model):   0.1688
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6235
 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):  1.31E-007 Pa (9.85E-010 mm Hg)
  Log Koa (Koawin est  ): 9.610
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.8 
       Octanol/air (Koa) model:  0.001 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.0741 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.7433 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.463 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.059372 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.337 Min
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  173.6
      Log Koc:  2.240 

 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 = 0.627 (BCF = 4.233)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.389E+006  hours   (1.412E+005 days)
    Half-Life from Model Lake : 3.697E+007  hours   (1.54E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.0228          0.479        1000       
   Water     36.2            1.44e+003    1000       
   Soil      63.6            2.88e+003    1000       
   Sediment  0.108           1.3e+004     0          
     Persistence Time: 978 hr

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