ChemSpider 2D Image | isomigrastatin | C27H39NO7

isomigrastatin

  • Molecular FormulaC27H39NO7
  • Average mass489.601 Da
  • Monoisotopic mass489.272644 Da
  • ChemSpider ID13083250

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

2,6-Piperidinedione, 4-[(5S,6E)-7-[(2R,3S,4S,5S,6E,10E)-4-hydroxy-5-methoxy-3-methyl-12-oxooxacyclododeca-6,10-dien-2-yl]-5-methyl-4-oxo-6-octen-1-yl]- [ACD/Index Name]
4-{(5S,6E)-7-[(2R,3S,4S,5S,6E,10E)-4-Hydroxy-5-methoxy-3-methyl-12-oxooxacyclododeca-6,10-dien-2-yl]-5-methyl-4-oxo-6-octen-1-yl}-2,6-piperidindion [German] [ACD/IUPAC Name]
4-{(5S,6E)-7-[(2R,3S,4S,5S,6E,10E)-4-Hydroxy-5-methoxy-3-methyl-12-oxooxacyclododeca-6,10-dien-2-yl]-5-methyl-4-oxo-6-octen-1-yl}-2,6-piperidinedione [ACD/IUPAC Name]
4-{(5S,6E)-7-[(2R,3S,4S,5S,6E,10E)-4-Hydroxy-5-méthoxy-3-méthyl-12-oxooxacyclododéca-6,10-dién-2-yl]-5-méthyl-4-oxo-6-octén-1-yl}-2,6-pipéridinedione [French] [ACD/IUPAC Name]
415952-70-4 [RN]
isomigrastatin [Wiki]
iso-Migrastatin

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

Density: 1.2±0.1 g/cm3
Boiling Point: 709.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.1 mmHg at 25°C
Enthalpy of Vaporization: 118.6±6.0 kJ/mol
Flash Point: 383.1±32.9 °C
Index of Refraction: 1.537
Molar Refractivity: 131.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.50
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 79.00
ACD/KOC (pH 5.5): 794.24
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 79.00
ACD/KOC (pH 7.4): 794.21
Polar Surface Area: 119 Å2
Polarizability: 52.1±0.5 10-24cm3
Surface Tension: 47.7±5.0 dyne/cm
Molar Volume: 420.9±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) =  0.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  771.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  339.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-022  (Modified Grain method)
    Subcooled liquid VP: 4.38E-019 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):  170.3
       log Kow used: 0.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  330.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.38E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.426E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.81  (KowWin est)
  Log Kaw used:  -16.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.468
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5068
   Biowin2 (Non-Linear Model)     :   0.0673
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3862  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4678  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1509
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5650
 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):  5.84E-017 Pa (4.38E-019 mm Hg)
  Log Koa (Koawin est  ): 17.468
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.14E+010 
       Octanol/air (Koa) model:  7.21E+004 
   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 = 213.2616 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.602 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    64.137497 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     25.730 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    :  313.2
      Log Koc:  2.496 

 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: 0.81 (estimated)

 Volatilization from Water:
    Henry LC:  5.38E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.408E+015  hours   (1.003E+014 days)
    Half-Life from Model Lake : 2.627E+016  hours   (1.095E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.0238          0.316        1000       
   Water     49.6            900          1000       
   Soil      50.2            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 626 hr

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