ChemSpider 2D Image | Diginose | C28H40O7

Diginose

  • Molecular FormulaC28H40O7
  • Average mass488.613 Da
  • Monoisotopic mass488.277405 Da
  • ChemSpider ID16735782

  • defined stereocentres - 13 of 13 defined stereocentres

More details:

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

(3β,12α,14β,17α,20S)-11,15-Dioxo-12,20-epoxypregn-5-en-3-yl 2,6-dideoxy-3-O-methyl-β-D-lyxo-hexopyranoside [ACD/IUPAC Name]
(3β,12α,14β,17α,20S)-11,15-Dioxo-12,20-epoxypregn-5-en-3-yl-2,6-didesoxy-3-O-methyl-β-D-lyxo-hexopyranosid [German] [ACD/IUPAC Name]
2,6-Didésoxy-3-O-méthyl-β-D-lyxo-hexopyranoside de (3β,12α,14β,17α,20S)-11,15-dioxo-12,20-époxyprégn-5-én-3-yle [French] [ACD/IUPAC Name]
207-391-9 [EINECS]
3b-(Diginosyloxy)-12a,20a-epoxy-14b,17a-pregn-5-ene-11,15-dione
467-53-8 [RN]
Diginigenin
Diginose
Pregn-5-ene-11,15-dione, 3-[(2,6-dideoxy-3-O-methyl-β-D-lyxo-hexopyranosyl)oxy]-12,20-epoxy-, (3β,12α,14β,17α,20S)- [ACD/Index Name]
diginin

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

Density: 1.3±0.1 g/cm3
Boiling Point: 631.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 106.9±6.0 kJ/mol
Flash Point: 205.8±25.0 °C
Index of Refraction: 1.568
Molar Refractivity: 127.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.69
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 23.62
ACD/KOC (pH 5.5): 334.70
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 23.62
ACD/KOC (pH 7.4): 334.70
Polar Surface Area: 91 Å2
Polarizability: 50.6±0.5 10-24cm3
Surface Tension: 50.1±5.0 dyne/cm
Molar Volume: 390.0±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) =  1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.23E-015  (Modified Grain method)
    Subcooled liquid VP: 1.28E-012 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):  215.5
       log Kow used: 1.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19214 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.560E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.29  (KowWin est)
  Log Kaw used:  -17.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.448
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0700
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7755  (months      )
   Biowin4 (Primary Survey Model) :   2.8819  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0597
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2699
 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):  1.71E-010 Pa (1.28E-012 mm Hg)
  Log Koa (Koawin est  ): 18.448
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E+004 
       Octanol/air (Koa) model:  6.89E+005 
   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 = 225.8914 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.568 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   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]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.296 (BCF = 1.976)
       log Kow used: 1.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.613E+015  hours   (3.172E+014 days)
    Half-Life from Model Lake : 8.305E+016  hours   (3.46E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       1.91e-006       0.87         1000       
   Water     38.8            1.44e+003    1000       
   Soil      61.1            2.88e+003    1000       
   Sediment  0.0904          1.3e+004     0          
     Persistence Time: 1.38e+003 hr

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