ChemSpider 2D Image | Methandriol propionate | C23H36O3

Methandriol propionate

  • Molecular FormulaC23H36O3
  • Average mass360.530 Da
  • Monoisotopic mass360.266449 Da
  • ChemSpider ID2342158
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(3β,17β)-17-Hydroxy-17-methylandrost-5-en-3-yl propionate [ACD/IUPAC Name]
(3β,17β)-17-Hydroxy-17-methylandrost-5-en-3-ylpropionat [German] [ACD/IUPAC Name]
262-514-3 [EINECS]
60883-73-0 [RN]
Androst-5-ene-3,17-diol, 17-methyl-, 3-propanoate, (3β,17β)- [ACD/Index Name]
Methandriol propionate [Wiki]
methylandrostenediol propionate
Propionate de (3β,17β)-17-hydroxy-17-méthylandrost-5-én-3-yle [French] [ACD/IUPAC Name]
(3S,8R,9S,10R,13S,14S,17S)-17-Hydroxy-10,13,17-trimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl propionate
(3β,17β)-17-hydroxy-17-methylandrost-5-ene-3-ol propionate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 453.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 82.2±6.0 kJ/mol
Flash Point: 173.2±21.5 °C
Index of Refraction: 1.542
Molar Refractivity: 103.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.89
ACD/LogD (pH 5.5): 5.47
ACD/BCF (pH 5.5): 8402.54
ACD/KOC (pH 5.5): 22422.46
ACD/LogD (pH 7.4): 5.47
ACD/BCF (pH 7.4): 8402.54
ACD/KOC (pH 7.4): 22422.46
Polar Surface Area: 47 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 43.0±5.0 dyne/cm
Molar Volume: 328.3±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) =  5.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5E-009  (Modified Grain method)
    Subcooled liquid VP: 6.71E-008 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):  0.3897
       log Kow used: 5.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2068 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.27E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.043E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.44  (KowWin est)
  Log Kaw used:  -5.527  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.967
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1983
   Biowin2 (Non-Linear Model)     :   0.0391
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9063  (months      )
   Biowin4 (Primary Survey Model) :   3.0962  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4510
   Biowin6 (MITI Non-Linear Model):   0.0887
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1629
 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):  8.95E-006 Pa (6.71E-008 mm Hg)
  Log Koa (Koawin est  ): 10.967
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.335 
       Octanol/air (Koa) model:  0.0228 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.924 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  0.645 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.2230 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.124 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): 0.944 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.939E+004
      Log Koc:  4.288 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.289E-002  L/mol-sec
  Kb Half-Life at pH 8:     151.664  days   
  Kb Half-Life at pH 7:       4.152  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.490 (BCF = 3093)
       log Kow used: 5.44 (estimated)

 Volatilization from Water:
    Henry LC:  7.27E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.529E+004  hours   (637.2 days)
    Half-Life from Model Lake :  1.67E+005  hours   (6958 days)

 Removal In Wastewater Treatment:
    Total removal:              87.48  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.74  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       0.0217          1.4          1000       
   Water     5.72            1.44e+003    1000       
   Soil      50.6            2.88e+003    1000       
   Sediment  43.6            1.3e+004     0          
     Persistence Time: 2.87e+003 hr




                    

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