ChemSpider 2D Image | fumagiringillin | C26H36O8

fumagiringillin

  • Molecular FormulaC26H36O8
  • Average mass476.559 Da
  • Monoisotopic mass476.241028 Da
  • ChemSpider ID9663197

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2E,4E,6E,8E)-10-({(3S,3aS,4S,5R,7aR)-7a-Hydroxy-3-[(1R)-1-hydroxy-4-methyl-3-penten-1-yl]-4-methoxy-3-methyloctahydro-2-benzofuran-5-yl}oxy)-10-oxo-2,4,6,8-decatetraenoic acid [ACD/IUPAC Name]
(2E,4E,6E,8E)-10-({(3S,3aS,4S,5R,7aR)-7a-Hydroxy-3-[(1R)-1-hydroxy-4-methyl-3-penten-1-yl]-4-methoxy-3-methyloctahydro-2-benzofuran-5-yl}oxy)-10-oxo-2,4,6,8-decatetraensäure [German] [ACD/IUPAC Name]
2,4,6,8-Decatetraenedioic acid, mono[(3S,3aS,4S,5R,7aR)-octahydro-7a-hydroxy-3-[(1R)-1-hydroxy-4-methyl-3-penten-1-yl]-4-methoxy-3-methyl-5-isobenzofuranyl] ester, (2E,4E,6E,8E)- [ACD/Index Name]
Acide (2E,4E,6E,8E)-10-({(3S,3aS,4S,5R,7aR)-7a-hydroxy-3-[(1R)-1-hydroxy-4-méthyl-3-pentén-1-yl]-4-méthoxy-3-méthyloctahydro-2-benzofuran-5-yl}oxy)-10-oxo-2,4,6,8-décatétraénoïque [French] [ACD/IUPAC Name]
fumagiringillin

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

Density: 1.2±0.1 g/cm3
Boiling Point: 656.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 110.7±6.0 kJ/mol
Flash Point: 214.8±25.0 °C
Index of Refraction: 1.567
Molar Refractivity: 127.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 12.70
ACD/KOC (pH 5.5): 94.43
ACD/LogD (pH 7.4): 0.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.56
Polar Surface Area: 123 Å2
Polarizability: 50.6±0.5 10-24cm3
Surface Tension: 53.0±5.0 dyne/cm
Molar Volume: 390.5±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-016  (Modified Grain method)
    Subcooled liquid VP: 5.48E-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):  3.866
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  977.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-019  atm-m3/mole
   Group Method:   1.44E-027  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.628E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -17.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.472
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1363
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3692  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5778  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2712
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2170
 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):  7.31E-012 Pa (5.48E-014 mm Hg)
  Log Koa (Koawin est  ): 20.472
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.11E+005 
       Octanol/air (Koa) model:  7.28E+007 
   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 = 266.6931 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.876 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.619999 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     36.984 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.203E-003  L/mol-sec
  Kb Half-Life at pH 8:       9.968  years  
  Kb Half-Life at pH 7:      99.676  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.939E+015  hours   (3.308E+014 days)
    Half-Life from Model Lake :  8.66E+016  hours   (3.609E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       3.42e-005       0.376        1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.531           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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