ChemSpider 2D Image | tp | C22H32O3

tp

  • Molecular FormulaC22H32O3
  • Average mass344.488 Da
  • Monoisotopic mass344.235138 Da
  • ChemSpider ID5774
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(17β)-3-Oxoandrost-4-en-17-yl propionate [ACD/IUPAC Name]
(17β)-3-Oxoandrost-4-en-17-ylpropionat [German] [ACD/IUPAC Name]
17β-(Propionyloxy)androst-4-en-3-one
17β-Hydroxy-4-androsten-3-one 17-propionate
17β-Hydroxyandrost-4-en-3-one propionate
17β-Propionyloxy-4-androsten-3-one
200-351-1 [EINECS]
3221760
4-Androsten-17β-ol-3-one 17-propionate
57-85-2 [RN]
More...

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

86541_FLUKA [DBID]
AI3-26378 [DBID]
C08158 [DBID]
CCRIS 575 [DBID]
D00959 [DBID]
DEA No. 4000 [DBID]
NSC [DBID]
NSC 9166 [DBID]
NSC9166 [DBID]
NSC-9166 [DBID]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 454.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.4±3.0 kJ/mol
Flash Point: 196.3±28.8 °C
Index of Refraction: 1.538
Molar Refractivity: 97.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.90
ACD/LogD (pH 5.5): 4.30
ACD/BCF (pH 5.5): 1096.41
ACD/KOC (pH 5.5): 5219.31
ACD/LogD (pH 7.4): 4.30
ACD/BCF (pH 7.4): 1096.41
ACD/KOC (pH 7.4): 5219.31
Polar Surface Area: 43 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 42.0±5.0 dyne/cm
Molar Volume: 311.2±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.04E-007  (Modified Grain method)
    MP  (exp database):  120 deg C
    Subcooled liquid VP: 4.41E-006 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):  0.5693
       log Kow used: 4.77 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.48 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.78349 mg/L
    Wat Sol (Exper. database match) =  1.48
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.013E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -4.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.674
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3967
   Biowin2 (Non-Linear Model)     :   0.1541
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1314  (months      )
   Biowin4 (Primary Survey Model) :   3.2506  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5484
   Biowin6 (MITI Non-Linear Model):   0.1898
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1410
 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):  0.000588 Pa (4.41E-006 mm Hg)
  Log Koa (Koawin est  ): 9.674
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0051 
       Octanol/air (Koa) model:  0.00116 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.156 
       Mackay model           :  0.29 
       Octanol/air (Koa) model:  0.0848 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.0761 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.233 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): 0.223 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.422E+004
      Log Koc:  4.384 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.059E-002  L/mol-sec
  Kb Half-Life at pH 8:      99.536  days   
  Kb Half-Life at pH 7:       2.725  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.970 (BCF = 932.4)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3565  hours   (148.5 days)
    Half-Life from Model Lake : 3.904E+004  hours   (1627 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       0.0503          2.24         1000       
   Water     10.3            1.44e+003    1000       
   Soil      70.7            2.88e+003    1000       
   Sediment  18.9            1.3e+004     0          
     Persistence Time: 2.01e+003 hr




                    

Click to predict properties on the Chemicalize site