ChemSpider 2D Image | (-)-scabronine G | C20H26O4

(-)-scabronine G

  • Molecular FormulaC20H26O4
  • Average mass330.418 Da
  • Monoisotopic mass330.183105 Da
  • ChemSpider ID9704809

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(-)-scabronine G
(3aS,5aR,10aR)-8-Formyl-1-isopropyl-5a-methyl-6-oxo-2,4,5,5a,6,7,10,10a-octahydrocyclohepta[e]inden-3a(3H)-carbonsäure [German] [ACD/IUPAC Name]
(3aS,5aR,10aR)-8-Formyl-1-isopropyl-5a-methyl-6-oxo-2,4,5,5a,6,7,10,10a-octahydrocyclohepta[e]indene-3a(3H)-carboxylic acid [ACD/IUPAC Name]
Acide (3aS,5aR,10aR)-8-formyl-1-isopropyl-5a-méthyl-6-oxo-2,4,5,5a,6,7,10,10a-octahydrocyclohepta[e]indène-3a(3H)-carboxylique [French] [ACD/IUPAC Name]
Cyclohept[e]indene-3a(3H)-carboxylic acid, 8-formyl-2,4,5,5a,6,7,10,10a-octahydro-5a-methyl-1-(1-methylethyl)-6-oxo-, (3aS,5aR,10aR)- [ACD/Index Name]
Scabronine G
(3aS,5aR,10aR)-8-formyl-5a-methyl-6-oxo-1-(propan-2-yl)-2,4,5,5a,6,7,10,10a-octahydrocyclohepta[e]indene-3a(3H)-carboxylic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL511778/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 511.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 85.6±6.0 kJ/mol
Flash Point: 277.0±26.6 °C
Index of Refraction: 1.560
Molar Refractivity: 89.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 15.03
ACD/KOC (pH 5.5): 108.19
ACD/LogD (pH 7.4): 0.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.77
Polar Surface Area: 71 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 48.1±5.0 dyne/cm
Molar Volume: 277.7±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.84E-009  (Modified Grain method)
    Subcooled liquid VP: 2.86E-007 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):  49.98
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  311.21 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes-acid
       Vinyl/Allyl Ketones-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.210E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -10.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.299
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5865
   Biowin2 (Non-Linear Model)     :   0.9038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4092  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6241  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6622
   Biowin6 (MITI Non-Linear Model):   0.4435
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0736
 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):  3.81E-005 Pa (2.86E-007 mm Hg)
  Log Koa (Koawin est  ): 13.299
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0787 
       Octanol/air (Koa) model:  4.89 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.74 
       Mackay model           :  0.863 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 178.4375 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.719 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    49.242371 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     33.513 Min
   Fraction sorbed to airborne particulates (phi): 0.801 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  257.6
      Log Koc:  2.411 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.712E+008  hours   (3.213E+007 days)
    Half-Life from Model Lake : 8.413E+009  hours   (3.506E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       5.24e-005       0.402        1000       
   Water     12.7            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.323           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

Click to predict properties on the Chemicalize site


Advertisement