ChemSpider 2D Image | (8alpha,9beta,10alpha,13alpha)-21-(6-Thioxo-3,6-dihydro-9H-purin-9-yl)pregn-4-ene-3,20-dione | C26H32N4O2S

(8α,9β,10α,13α)-21-(6-Thioxo-3,6-dihydro-9H-purin-9-yl)pregn-4-ene-3,20-dione

  • Molecular FormulaC26H32N4O2S
  • Average mass464.623 Da
  • Monoisotopic mass464.224609 Da
  • ChemSpider ID2497112
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(8α,9β,10α,13α)-21-(6-Thioxo-3,6-dihydro-9H-purin-9-yl)pregn-4-en-3,20-dion [German] [ACD/IUPAC Name]
(8α,9β,10α,13α)-21-(6-Thioxo-3,6-dihydro-9H-purin-9-yl)pregn-4-ene-3,20-dione [ACD/IUPAC Name]
(8α,9β,10α,13α)-21-(6-Thioxo-3,6-dihydro-9H-purin-9-yl)prégn-4-ène-3,20-dione [French] [ACD/IUPAC Name]
Pregn-4-ene-3,20-dione, 21-(3,6-dihydro-6-thioxo-9H-purin-9-yl)-, (8α,9β,10α,13α)- [ACD/Index Name]

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

NCGC00014152 [DBID]
NSC-114792 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 692.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.5±3.0 kJ/mol
Flash Point: 372.7±34.3 °C
Index of Refraction: 1.757
Molar Refractivity: 129.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 523.19
ACD/KOC (pH 5.5): 3070.91
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 524.67
ACD/KOC (pH 7.4): 3079.59
Polar Surface Area: 108 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 58.9±7.0 dyne/cm
Molar Volume: 316.8±7.0 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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  738.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  324.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.27E-018  (Modified Grain method)
    Subcooled liquid VP: 1.5E-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):  0.4811
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.827 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.47E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.968E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -13.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.441
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0616
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5682  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7177  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1724
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9589
 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):  2E-012 Pa (1.5E-014 mm Hg)
  Log Koa (Koawin est  ): 17.441
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E+006 
       Octanol/air (Koa) model:  6.78E+004 
   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 = 193.4841 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.663 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    :  3695
      Log Koc:  3.568 

 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 = 2.364 (BCF = 231.2)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  8.47E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.49E+012  hours   (6.208E+010 days)
    Half-Life from Model Lake : 1.625E+013  hours   (6.773E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       0.0116          1.26         1000       
   Water     6.27            4.32e+003    1000       
   Soil      91.2            8.64e+003    1000       
   Sediment  2.55            3.89e+004    0          
     Persistence Time: 4.72e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement