ChemSpider 2D Image | Glaumeba | C25H36O10

Glaumeba

  • Molecular FormulaC25H36O10
  • Average mass496.547 Da
  • Monoisotopic mass496.230835 Da
  • ChemSpider ID16735830

  • defined stereocentres - 12 of 13 defined stereocentres

More details:

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

(1β,2α,11β,12α,15β)-1,2,11,12-Tetrahydroxy-16-oxo-11,20-epoxypicras-3-en-15-yl 2-hydroxy-2-methylbutanoate [ACD/IUPAC Name]
(1β,2α,11β,12α,15β)-1,2,11,12-Tetrahydroxy-16-oxo-11,20-epoxypicras-3-en-15-yl-2-hydroxy-2-methylbutanoat [German] [ACD/IUPAC Name]
[1b,2a,11b,12a,15b(S)]-11,20-Epoxy-1,2,11,12-tetrahydroxy-15-(2-hydroxy-2-methyl-1-oxobutoxy)picras-3-en-16-one
1448-23-3 [RN]
2-Hydroxy-2-méthylbutanoate de (1β,2α,11β,12α,15β)-1,2,11,12-tétrahydroxy-16-oxo-11,20-époxypicras-3-én-15-yle [French] [ACD/IUPAC Name]
2-Hydroxy-2-methylbutyric Acid 4-Ester with 1,2,3,3ab,4,6ab,7,7aa,10,11,11a,11ba-Dodecahydro-1a,2a,4b,10a,11b-pentahydroxy-3a,8,11ab-trimethyl-5H-1,11cb-(epoxymethano)phenanthro[10,1-bc]pyran-5-one
a-Kirondrin
Butanoic acid, 2-hydroxy-2-methyl-, (1β,2α,11β,12α,15β)-11,20-epoxy-1,2,11,12-tetrahydroxy-16-oxopicras-3-en-15-yl ester [ACD/Index Name]
Glaumeba
α-Kirondrin
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 690.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.9 mmHg at 25°C
Enthalpy of Vaporization: 115.8±6.0 kJ/mol
Flash Point: 231.2±25.0 °C
Index of Refraction: 1.618
Molar Refractivity: 120.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: -0.44
ACD/LogD (pH 5.5): 0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 30.23
ACD/LogD (pH 7.4): 0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 30.23
Polar Surface Area: 163 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 69.7±5.0 dyne/cm
Molar Volume: 343.1±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) =  -1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.37E-019  (Modified Grain method)
    Subcooled liquid VP: 2.28E-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):  6178
       log Kow used: -1.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2518e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.79E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.571E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.08  (KowWin est)
  Log Kaw used:  -11.708  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.628
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2521
   Biowin2 (Non-Linear Model)     :   0.0538
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0028  (months      )
   Biowin4 (Primary Survey Model) :   3.3526  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9135
   Biowin6 (MITI Non-Linear Model):   0.0840
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2005
 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):  3.04E-014 Pa (2.28E-016 mm Hg)
  Log Koa (Koawin est  ): 10.628
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.87E+007 
       Octanol/air (Koa) model:  0.0104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.455 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.2123 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.737 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 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    :  200.6
      Log Koc:  2.302 

 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: -1.08 (estimated)

 Volatilization from Water:
    Henry LC:  4.79E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.726E+010  hours   (1.136E+009 days)
    Half-Life from Model Lake : 2.974E+011  hours   (1.239E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.029           0.446        1000       
   Water     55.9            1.44e+003    1000       
   Soil      43.9            2.88e+003    1000       
   Sediment  0.109           1.3e+004     0          
     Persistence Time: 720 hr

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