ChemSpider 2D Image | propetandrol | C23H36O3

propetandrol

  • Molecular FormulaC23H36O3
  • Average mass360.530 Da
  • Monoisotopic mass360.266449 Da
  • ChemSpider ID16737110
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(3β,17α)-17-Hydroxy-19-norpregn-4-en-3-yl propionate [ACD/IUPAC Name]
(3β,17α)-17-Hydroxy-19-norpregn-4-en-3-ylpropionat [German] [ACD/IUPAC Name]
1416
19-Nor-17a-pregn-4-ene-3b,17-diol 3-Propionate
3638-82-2 [RN]
Estr-4-ene-3,17-diol, 17-ethyl-, 3-propanoate, (3β,17β)- [ACD/Index Name]
K0H1J6311W
propetandrol [INN] [Wiki]
propetandrol [Spanish] [INN]
propétandrol [French] [INN]
More...

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

SC 7294 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 464.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 83.7±6.0 kJ/mol
Flash Point: 178.6±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: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.05
ACD/LogD (pH 5.5): 5.60
ACD/BCF (pH 5.5): 10673.57
ACD/KOC (pH 5.5): 26610.54
ACD/LogD (pH 7.4): 5.60
ACD/BCF (pH 7.4): 10673.57
ACD/KOC (pH 7.4): 26610.54
Polar Surface Area: 47 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 43.2±5.0 dyne/cm
Molar Volume: 328.5±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) =  5.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-009  (Modified Grain method)
    Subcooled liquid VP: 4.42E-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):  0.3619
       log Kow used: 5.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1835 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]:  2.268E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.48  (KowWin est)
  Log Kaw used:  -5.527  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.007
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3822
   Biowin2 (Non-Linear Model)     :   0.1857
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1184  (months      )
   Biowin4 (Primary Survey Model) :   3.2496  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4448
   Biowin6 (MITI Non-Linear Model):   0.0796
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6836
 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):  5.89E-006 Pa (4.42E-008 mm Hg)
  Log Koa (Koawin est  ): 11.007
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.509 
       Octanol/air (Koa) model:  0.0249 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.948 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  0.666 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.5765 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.073 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.491E+004
      Log Koc:  4.396 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.591E-002  L/mol-sec
  Kb Half-Life at pH 8:     309.658  days   
  Kb Half-Life at pH 7:       8.478  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.519 (BCF = 3306)
       log Kow used: 5.48 (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:              88.02  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.28  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       0.00797         0.493        1000       
   Water     5.54            1.44e+003    1000       
   Soil      48.8            2.88e+003    1000       
   Sediment  45.7            1.3e+004     0          
     Persistence Time: 2.89e+003 hr




                    

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