ChemSpider 2D Image | mazipredone | C26H38N2O4

mazipredone

  • Molecular FormulaC26H38N2O4
  • Average mass442.591 Da
  • Monoisotopic mass442.283173 Da
  • ChemSpider ID5840
  • defined stereocentres - 7 of 7 defined stereocentres


More details:



Featured data source



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

(11b)-11,17-Dihydroxy-21-(4-methyl-1-piperazinyl)pregna-1,4-diene-3,20-dione
(11β)-11,17-Dihydroxy-21-(4-methyl-1-piperazinyl)pregna-1,4-dien-3,20-dion [German] [ACD/IUPAC Name]
(11β)-11,17-Dihydroxy-21-(4-methyl-1-piperazinyl)pregna-1,4-diene-3,20-dione [ACD/IUPAC Name]
(11β)-11,17-Dihydroxy-21-(4-méthyl-1-pipérazinyl)prégna-1,4-diène-3,20-dione [French] [ACD/IUPAC Name]
(11β)-11,17-dihydroxy-21-(4-methylpiperazin-1-yl)pregna-1,4-diene-3,20-dione
11b,17a-Dihydroxy-3,20-dioxo-21-(4-methyl-1-piperazinyl)pregna-1,4-diene
11b,17-Dihydroxy-21-(4-methyl-1-piperazinyl)-D1-progesterone
11b,17-Dihydroxy-21-(4-methyl-1-piperazinyl)pregna-1,4-diene-3,20-dione
11β,17-Dihydroxy-21-(4-methyl-1-piperazinyl)pregna-1,4-diene-3,20-dione.
13085-08-0 [RN]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 614.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.5±6.0 kJ/mol
Flash Point: 325.1±31.5 °C
Index of Refraction: 1.615
Molar Refractivity: 122.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.60
ACD/LogD (pH 5.5): -0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.90
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 6.23
ACD/KOC (pH 7.4): 106.80
Polar Surface Area: 81 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 58.5±5.0 dyne/cm
Molar Volume: 351.9±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):  555.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.78E-015  (Modified Grain method)
    Subcooled liquid VP: 9.74E-013 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):  1344
       log Kow used: 1.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48147 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.99E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.071E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.29  (KowWin est)
  Log Kaw used:  -13.690  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.980
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2531
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1901  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2579  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1217
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.3229
 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):  1.3E-010 Pa (9.74E-013 mm Hg)
  Log Koa (Koawin est  ): 14.980
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.31E+004 
       Octanol/air (Koa) model:  234 
   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 = 252.3750 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.509 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 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    :  230.9
      Log Koc:  2.363 

 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 = 0.291 (BCF = 1.956)
       log Kow used: 1.29 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.468E+012  hours   (1.029E+011 days)
    Half-Life from Model Lake : 2.693E+013  hours   (1.122E+012 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       0.00466         0.97         1000       
   Water     42.9            4.32e+003    1000       
   Soil      57              8.64e+003    1000       
   Sediment  0.102           3.89e+004    0          
     Persistence Time: 1.73e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement