ChemSpider 2D Image | Gymnastatin F | C24H35Cl2NO5

Gymnastatin F

  • Molecular FormulaC24H35Cl2NO5
  • Average mass488.444 Da
  • Monoisotopic mass487.189240 Da
  • ChemSpider ID10481522

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(2E,4E,6R)-N-[(1S,2S,3S,5S,9S)-1,7-Dichlor-2,5-dihydroxy-9-methoxy-8-oxobicyclo[3.3.1]non-6-en-3-yl]-4,6-dimethyl-2,4-dodecadienamid [German] [ACD/IUPAC Name]
(2E,4E,6R)-N-[(1S,2S,3S,5S,9S)-1,7-Dichloro-2,5-dihydroxy-9-methoxy-8-oxobicyclo[3.3.1]non-6-en-3-yl]-4,6-dimethyl-2,4-dodecadienamide [ACD/IUPAC Name]
(2E,4E,6R)-N-[(1S,2S,3S,5S,9S)-1,7-Dichloro-2,5-dihydroxy-9-méthoxy-8-oxobicyclo[3.3.1]non-6-én-3-yl]-4,6-diméthyl-2,4-dodécadiénamide [French] [ACD/IUPAC Name]
2,4-Dodecadienamide, N-[(1S,2S,3S,5S,9S)-1,7-dichloro-2,5-dihydroxy-9-methoxy-8-oxobicyclo[3.3.1]non-6-en-3-yl]-4,6-dimethyl-, (2E,4E,6R)- [ACD/Index Name]
Gymnastatin F
(2E,4E,6R)-N-[(1S,2S,3S,5S,9S)-1,7-dichloro-2,5-dihydroxy-9-methoxy-8-oxobicyclo[3.3.1]non-6-en-3-yl]-4,6-dimethyldodeca-2,4-dienamide
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL463009/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 662.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 111.5±6.0 kJ/mol
Flash Point: 354.3±31.5 °C
Index of Refraction: 1.559
Molar Refractivity: 126.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.56
ACD/LogD (pH 5.5): 4.72
ACD/BCF (pH 5.5): 2278.57
ACD/KOC (pH 5.5): 8810.70
ACD/LogD (pH 7.4): 4.72
ACD/BCF (pH 7.4): 2277.26
ACD/KOC (pH 7.4): 8805.63
Polar Surface Area: 96 Å2
Polarizability: 50.2±0.5 10-24cm3
Surface Tension: 50.0±5.0 dyne/cm
Molar Volume: 392.2±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.83E-017  (Modified Grain method)
    Subcooled liquid VP: 1.24E-014 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):  0.4334
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61.268 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.89E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.197E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -16.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.649
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0611
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7221  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2069  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0832
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9136
 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):  1.65E-012 Pa (1.24E-014 mm Hg)
  Log Koa (Koawin est  ): 20.649
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81E+006 
       Octanol/air (Koa) model:  1.09E+008 
   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 = 180.4817 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.711 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.247524 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.186 Min
   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    :  25.68
      Log Koc:  1.410 

 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 = 2.268 (BCF = 185.4)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  3.89E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.326E+015  hours   (1.386E+014 days)
    Half-Life from Model Lake : 3.629E+016  hours   (1.512E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.45  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       8.63e-005       0.513        1000       
   Water     4.26            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  1.22            3.89e+004    0          
     Persistence Time: 7.88e+003 hr

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