ChemSpider 2D Image | (5alpha,20R)-4-Diazo-21-hydroxy-20-methylpregnan-3-one | C22H34N2O2

(5α,20R)-4-Diazo-21-hydroxy-20-methylpregnan-3-one

  • Molecular FormulaC22H34N2O2
  • Average mass358.518 Da
  • Monoisotopic mass358.262024 Da
  • ChemSpider ID9799397
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(5R,8S,9S,10R,13S,14S,17R)-4-Diazonio-17-[(2R)-1-hydroxy-2-propanyl]-10,13-dimethyl-2,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-olat [German] [ACD/IUPAC Name]
(5R,8S,9S,10R,13S,14S,17R)-4-Diazonio-17-[(2R)-1-hydroxy-2-propanyl]-10,13-dimethyl-2,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-olate [ACD/IUPAC Name]
(5R,8S,9S,10R,13S,14S,17R)-4-Diazonio-17-[(2R)-1-hydroxy-2-propanyl]-10,13-diméthyl-2,5,6,7,8,9,10,11,12,13,14,15,16,17-tétradécahydro-1H-cyclopenta[a]phénanthrén-3-olate [French] [ACD/IUPAC Name]
(5α,20R)-4-Diazo-21-hydroxy-20-methylpregnan-3-one
Pregnan-3-one, 4-diazo-21-hydroxy-20-methyl-, (5α,20R)-

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 71 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  630.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.71E-018  (Modified Grain method)
    Subcooled liquid VP: 3.65E-015 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):  0.07552
       log Kow used: 5.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.488 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.28E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.203E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.69  (KowWin est)
  Log Kaw used:  -4.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.280
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6798
   Biowin2 (Non-Linear Model)     :   0.1000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3248  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3243  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3441
   Biowin6 (MITI Non-Linear Model):   0.0309
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9687
 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):  4.87E-013 Pa (3.65E-015 mm Hg)
  Log Koa (Koawin est  ): 10.280
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.16E+006 
       Octanol/air (Koa) model:  0.00468 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.272 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.5366 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.303 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    :  5602
      Log Koc:  3.748 

 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 = 3.679 (BCF = 4771)
       log Kow used: 5.69 (estimated)

 Volatilization from Water:
    Henry LC:  6.28E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1770  hours   (73.74 days)
    Half-Life from Model Lake : 1.946E+004  hours   (811 days)

 Removal In Wastewater Treatment:
    Total removal:              90.25  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.50  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       0.0316          1.53         1000       
   Water     5.72            900          1000       
   Soil      42.5            1.8e+003     1000       
   Sediment  51.7            8.1e+003     0          
     Persistence Time: 2.15e+003 hr




                    

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