ChemSpider 2D Image | asparacosin A | C27H40O5

asparacosin A

  • Molecular FormulaC27H40O5
  • Average mass444.603 Da
  • Monoisotopic mass444.287567 Da
  • ChemSpider ID9560163

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(12β,25R)-12,17-Dihydroxyspirost-4-en-3-on [German] [ACD/IUPAC Name]
(12β,25R)-12,17-Dihydroxyspirost-4-en-3-one [ACD/IUPAC Name]
(12β,25R)-12,17-Dihydroxyspirost-4-én-3-one [French] [ACD/IUPAC Name]
asparacosin A
Spirost-4-en-3-one, 12,17-dihydroxy-, (12β,25R)- [ACD/Index Name]
(25R)-3-dioxo-spirost-5-en-12β,17α-diol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL469492/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 604.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.2±6.0 kJ/mol
Flash Point: 199.8±25.0 °C
Index of Refraction: 1.586
Molar Refractivity: 121.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 150.88
ACD/KOC (pH 5.5): 1262.06
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 150.88
ACD/KOC (pH 7.4): 1262.06
Polar Surface Area: 76 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 52.1±5.0 dyne/cm
Molar Volume: 360.8±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) =  5.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.43E-014  (Modified Grain method)
    Subcooled liquid VP: 6.47E-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):  0.03018
       log Kow used: 5.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34554 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.587E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.54  (KowWin est)
  Log Kaw used:  -12.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.853
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7290
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4883  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6803  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2142
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4702
 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):  8.63E-010 Pa (6.47E-012 mm Hg)
  Log Koa (Koawin est  ): 17.853
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.48E+003 
       Octanol/air (Koa) model:  1.75E+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 = 169.1462 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.759 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  65.48
      Log Koc:  1.816 

 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 = 3.562 (BCF = 3651)
       log Kow used: 5.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.037E+011  hours   (4.323E+009 days)
    Half-Life from Model Lake : 1.132E+012  hours   (4.716E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              88.76  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.02  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       0.00219         1.43         1000       
   Water     2.08            4.32e+003    1000       
   Soil      67              8.64e+003    1000       
   Sediment  30.9            3.89e+004    0          
     Persistence Time: 9.96e+003 hr

Click to predict properties on the Chemicalize site


Advertisement