ChemSpider 2D Image | 5?-androstane-3?,17?-diol dipropionate | C25H40O4

5?-androstane-3?,17?-diol dipropionate

  • Molecular FormulaC25H40O4
  • Average mass404.583 Da
  • Monoisotopic mass404.292664 Da
  • ChemSpider ID118605

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3α,5α,17β)-Androstan-3,17-diyl-dipropanoat [German] [ACD/IUPAC Name]
(3α,5α,17β)-Androstane-3,17-diyl dipropanoate [ACD/IUPAC Name]
4350-14-5 [RN]
5?-androstane-3?,17?-diol dipropionate
5α-Androstane-3α,17β-diol dipropionate
5α-Androstane-3α,17β-diol, dipropionate
5α-Androstane-3α,17β-diol, dipropionate
Androstane-3,17-diol, dipropanoate, (3α,5α,17β)- [ACD/Index Name]
Dipropanoate de (3α,5α,17β)-androstane-3,17-diyle [French] [ACD/IUPAC Name]
(3R,5S,8R,9S,10S,13S,14S,17S)-10,13-Dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,17-diyl dipropionate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

S1GK360608 [DBID]
AI3-52811 [DBID]
C14624 [DBID]
NSC 23758 [DBID]
NSC23758 [DBID]
UNII:S1GK360608 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 466.5±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.8±3.0 kJ/mol
Flash Point: 221.4±19.6 °C
Index of Refraction: 1.518
Molar Refractivity: 113.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.18
ACD/LogD (pH 5.5): 6.05
ACD/BCF (pH 5.5): 23319.83
ACD/KOC (pH 5.5): 46558.99
ACD/LogD (pH 7.4): 6.05
ACD/BCF (pH 7.4): 23319.83
ACD/KOC (pH 7.4): 46558.99
Polar Surface Area: 53 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 40.9±5.0 dyne/cm
Molar Volume: 373.8±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) =  6.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.83E-007  (Modified Grain method)
    Subcooled liquid VP: 3.48E-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):  0.007023
       log Kow used: 6.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.081716 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.56E-006  atm-m3/mole
   Group Method:   6.00E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.145E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.57  (KowWin est)
  Log Kaw used:  -3.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.299
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5354
   Biowin2 (Non-Linear Model)     :   0.8783
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1612  (months      )
   Biowin4 (Primary Survey Model) :   3.4150  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6839
   Biowin6 (MITI Non-Linear Model):   0.2359
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5984
 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):  0.000464 Pa (3.48E-006 mm Hg)
  Log Koa (Koawin est  ): 10.299
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00647 
       Octanol/air (Koa) model:  0.00489 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.189 
       Mackay model           :  0.341 
       Octanol/air (Koa) model:  0.281 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.7904 E-12 cm3/molecule-sec
      Half-Life =     0.317 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.798 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.265 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.239E+005
      Log Koc:  5.350 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.060E-001  L/mol-sec
  Kb Half-Life at pH 8:      75.656  days   
  Kb Half-Life at pH 7:       2.071  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.359 (BCF = 2.286e+004)
       log Kow used: 6.57 (estimated)

 Volatilization from Water:
    Henry LC:  6E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.963E+004  hours   (817.9 days)
    Half-Life from Model Lake : 2.143E+005  hours   (8930 days)

 Removal In Wastewater Treatment:
    Total removal:              93.52  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.75  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       0.049           7.6          1000       
   Water     1.76            1.44e+003    1000       
   Soil      36.2            2.88e+003    1000       
   Sediment  62              1.3e+004     0          
     Persistence Time: 4.8e+003 hr

Click to predict properties on the Chemicalize site


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