ChemSpider 2D Image | Bolandiol dipropionate | C24H36O4

Bolandiol dipropionate

  • Molecular FormulaC24H36O4
  • Average mass388.540 Da
  • Monoisotopic mass388.261353 Da
  • ChemSpider ID392020

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3β,17β)-Estr-4-en-3,17-diyl-dipropanoat [German] [ACD/IUPAC Name]
(3β,17β)-Estr-4-ene-3,17-diyl dipropanoate [ACD/IUPAC Name]
1986-53-4 [RN]
3b,17b-Dipropionyloxy-4-estrene
4-06-00-06391 [Beilstein]
4-Estrene-3b,17b-diol 3,17-Dipropionate
4-Estrene-3-β,17-β-diol 3,17-dipropionate
595CNE7RHB
Bolandiol dipropionate [JAN] [USAN] [Wiki]
Dipropanoate de (3β,17β)-estr-4-ène-3,17-diyle [French] [ACD/IUPAC Name]
More...

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

SC 7525 [DBID]
BRN 3171171 [DBID]
D01461 [DBID]
SC-7525 [DBID]
  • Miscellaneous

    • Chemical Class:

      A steroid ester resulting from the formal condensation of the carboxy group of propanoic acid with the 3beta and 17beta hydroxy groups of bolandiol. ChEBI CHEBI:31297

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 472.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.5±3.0 kJ/mol
Flash Point: 227.5±27.1 °C
Index of Refraction: 1.530
Molar Refractivity: 108.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.41
ACD/LogD (pH 5.5): 5.83
ACD/BCF (pH 5.5): 15944.49
ACD/KOC (pH 5.5): 35466.32
ACD/LogD (pH 7.4): 5.83
ACD/BCF (pH 7.4): 15944.49
ACD/KOC (pH 7.4): 35466.32
Polar Surface Area: 53 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 42.1±5.0 dyne/cm
Molar Volume: 350.4±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) =  6.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.91E-007  (Modified Grain method)
    Subcooled liquid VP: 3.8E-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):  0.02546
       log Kow used: 6.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24831 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.57E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.851E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.03  (KowWin est)
  Log Kaw used:  -3.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.866
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7270
   Biowin2 (Non-Linear Model)     :   0.9807
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4088  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5916  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6500
   Biowin6 (MITI Non-Linear Model):   0.2077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1381
 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):  0.000507 Pa (3.8E-006 mm Hg)
  Log Koa (Koawin est  ): 9.866
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00592 
       Octanol/air (Koa) model:  0.0018 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.176 
       Mackay model           :  0.321 
       Octanol/air (Koa) model:  0.126 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.2927 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.094 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): 0.249 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.448E+005
      Log Koc:  5.161 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.065E-001  L/mol-sec
  Kb Half-Life at pH 8:      75.324  days   
  Kb Half-Life at pH 7:       2.062  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.944 (BCF = 8795)
       log Kow used: 6.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.57E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      325.3  hours   (13.55 days)
    Half-Life from Model Lake :       3714  hours   (154.7 days)

 Removal In Wastewater Treatment:
    Total removal:              92.28  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.51  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       0.00959         0.495        1000       
   Water     3.97            900          1000       
   Soil      35.2            1.8e+003     1000       
   Sediment  60.8            8.1e+003     0          
     Persistence Time: 2.47e+003 hr

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