ChemSpider 2D Image | Fusicoccin H | C26H42O8

Fusicoccin H

  • Molecular FormulaC26H42O8
  • Average mass482.607 Da
  • Monoisotopic mass482.287964 Da
  • ChemSpider ID4444725
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 11 defined stereocentres


More details:






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

(4R,5R,6R,6aS,9S,10aR)-1,2,4,5,6,6a,7,8,9,10a-Decahydro-5-hydroxy-9-(hydroxymethyl)-6,10a-dimethyl-3-(1-methylethyl)dicyclopenta[a,d]cycloocten-4-yl α-D-glucopyranoside
(4R,5R,6R,6aS,9S,9aE,10aR)-5-Hydroxy-9-(hydroxymethyl)-3-isopropyl-6,10a-dimethyl-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclopenta[a,d][8]annulen-4-yl α-D-glucopyranoside [ACD/IUPAC Name]
(4R,5R,6R,6aS,9S,9aE,10aR)-5-Hydroxy-9-(hydroxymethyl)-3-isopropyl-6,10a-dimethyl-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclopenta[a,d][8]annulen-4-yl-α-D-glucopyranosid [German] [ACD/IUPAC Name]
50906-51-9 [RN]
Fusicoccin H
α-D-Glucopyranoside de (4R,5R,6R,6aS,9S,9aE,10aR)-5-hydroxy-9-(hydroxyméthyl)-3-isopropyl-6,10a-diméthyl-1,2,4,5,6,6a,7,8,9,10a-décahydrodicyclopenta[a,d][8]annulén-4-yle [French] [ACD/IUPAC Name]
α-D-Glucopyranoside, (4R,5R,6R,6aS,9S,9aE,10aR)-1,2,4,5,6,6a,7,8,9,10a-decahydro-5-hydroxy-9-(hydroxymethyl)-6,10a-dimethyl-3-(1-methylethyl)dicyclopenta[a,d]cycloocten-4-yl [ACD/Index Name]
71387-99-0 [RN]
α-D-Glucopyranoside, 1,2,4,5,6,6a,7,8,9,10a-decahydro-5-hydroxy-9-(hydroxymethyl)-6,10a-dimethyl-3-(1-methylethyl)dicyclopenta(a,d)cycloocten-4-yl, (4R-(4α,5β,6β,6aα,9β,10aβ))-

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

C09093 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 684.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.8 mmHg at 25°C
Enthalpy of Vaporization: 114.9±6.0 kJ/mol
Flash Point: 368.0±31.5 °C
Index of Refraction: 1.598
Molar Refractivity: 125.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 1.30
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 11.29
ACD/KOC (pH 5.5): 197.27
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 11.29
ACD/KOC (pH 7.4): 197.26
Polar Surface Area: 140 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 61.9±5.0 dyne/cm
Molar Volume: 368.7±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) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  656.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-019  (Modified Grain method)
    Subcooled liquid VP: 1.02E-016 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):  61.53
       log Kow used: 1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.4852e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.95E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.362E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (KowWin est)
  Log Kaw used:  -13.694  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.074
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5915
   Biowin2 (Non-Linear Model)     :   0.0033
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8630  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7552  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5731
   Biowin6 (MITI Non-Linear Model):   0.0092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1927
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.36E-014 Pa (1.02E-016 mm Hg)
  Log Koa (Koawin est  ): 15.074
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E+008 
       Octanol/air (Koa) model:  291 
   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 = 300.8144 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.601 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    96.118752 E-17 cm3/molecule-sec
      Half-Life =     0.012 Days (at 7E11 mol/cm3)
      Half-Life =     17.169 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    :  2538
      Log Koc:  3.404 

 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 = 0.361 (BCF = 2.298)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  4.95E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.598E+012  hours   (1.083E+011 days)
    Half-Life from Model Lake : 2.835E+013  hours   (1.181E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.0263          0.214        1000       
   Water     39.1            360          1000       
   Soil      60.7            720          1000       
   Sediment  0.0879          3.24e+003    0          
     Persistence Time: 387 hr




                    

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