ChemSpider 2D Image | Testate | C26H40O3

Testate

  • Molecular FormulaC26H40O3
  • Average mass400.594 Da
  • Monoisotopic mass400.297760 Da
  • ChemSpider ID9045
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(17β)-17-[(1-Oxoheptyl)oxy]androst-4-en-3-one
(17β)-3-Oxoandrost-4-en-17-yl heptanoate [ACD/IUPAC Name]
(17β)-3-Oxoandrost-4-en-17-yl-heptanoat [German] [ACD/IUPAC Name]
(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl heptanoate
(8R,9S,10R,13S,14S,17S)-10,13-Dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ylheptanoat
17β-Hydroxy-4-androsten-3-one 17-enanthate
206-253-5 [EINECS]
315-37-7 [RN]
4-Androsten-17β-ol-3-one 17-enanthate
7Z6522T8N9
More...

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

DRG-0260 [DBID]
BRN 3170544 [DBID]
C08157 [DBID]
CCRIS 7082 [DBID]
D00958 [DBID]
DEA No. 4000 [DBID]
NSC17591 [DBID]
NSC-17591 [DBID]
T3006_SIGMA [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 503.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 214.2±30.2 °C
Index of Refraction: 1.529
Molar Refractivity: 115.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.03
ACD/LogD (pH 5.5): 6.35
ACD/BCF (pH 5.5): 39138.11
ACD/KOC (pH 5.5): 67447.55
ACD/LogD (pH 7.4): 6.35
ACD/BCF (pH 7.4): 39138.11
ACD/KOC (pH 7.4): 67447.55
Polar Surface Area: 43 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 41.3±5.0 dyne/cm
Molar Volume: 375.9±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) =  6.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-007  (Modified Grain method)
    MP  (exp database):  37 deg C
    Subcooled liquid VP: 3.16E-007 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):  0.00543
       log Kow used: 6.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0064787 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.47E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.388E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.73  (KowWin est)
  Log Kaw used:  -4.412  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.142
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4784
   Biowin2 (Non-Linear Model)     :   0.3416
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3057  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4387  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5791
   Biowin6 (MITI Non-Linear Model):   0.2054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3547
 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):  4.21E-005 Pa (3.16E-007 mm Hg)
  Log Koa (Koawin est  ): 11.142
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0712 
       Octanol/air (Koa) model:  0.034 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.72 
       Mackay model           :  0.851 
       Octanol/air (Koa) model:  0.731 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.5307 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.172 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): 0.785 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.802E+005
      Log Koc:  5.448 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.951E-002  L/mol-sec
  Kb Half-Life at pH 8:     162.025  days   
  Kb Half-Life at pH 7:       4.436  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.482 (BCF = 3.035e+004)
       log Kow used: 6.73 (estimated)

 Volatilization from Water:
    Henry LC:  9.47E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1239  hours   (51.65 days)
    Half-Life from Model Lake : 1.369E+004  hours   (570.4 days)

 Removal In Wastewater Treatment:
    Total removal:              93.68  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.90  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       0.0333          2.14         1000       
   Water     2.36            900          1000       
   Soil      29.8            1.8e+003     1000       
   Sediment  67.9            8.1e+003     0          
     Persistence Time: 2.95e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement