ChemSpider 2D Image | bolmantalate | C29H40O3

bolmantalate

  • Molecular FormulaC29H40O3
  • Average mass436.626 Da
  • Monoisotopic mass436.297760 Da
  • ChemSpider ID10128607
  • defined stereocentres - 6 of 10 defined stereocentres


More details:






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

(17b)-17-((Tricyclo[3.3.1.13,7]dec-1-ylcarbonyl)oxy)estr-4-en-3-one
(17β)-3-Oxoestr-4-en-17-yl 1-adamantanecarboxylate [ACD/IUPAC Name]
(17β)-3-Oxoestr-4-en-17-yl-1-adamantancarboxylat [German] [ACD/IUPAC Name]
1491-81-2 [RN]
17b-Hydroxyestr-4-en-3-one 1-Adamantanecarboxylate
17β-Hydroxyestr-4-en-3-one 1-adamantanecarboxylate
1-Adamantanecarboxylate de (17β)-3-oxoestr-4-én-17-yle [French] [ACD/IUPAC Name]
3-Oxo-4-estren-17β-yl 1-adamantancarboxylat
bolmantalate [INN] [USAN]
bolmantalate [French] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

D03147 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 559.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.2±3.0 kJ/mol
Flash Point: 238.4±30.2 °C
Index of Refraction: 1.582
Molar Refractivity: 123.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.78
ACD/LogD (pH 5.5): 5.94
ACD/BCF (pH 5.5): 19155.87
ACD/KOC (pH 5.5): 40444.39
ACD/LogD (pH 7.4): 5.94
ACD/BCF (pH 7.4): 19155.87
ACD/KOC (pH 7.4): 40444.39
Polar Surface Area: 43 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 48.3±5.0 dyne/cm
Molar Volume: 370.3±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) =  7.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.65E-010  (Modified Grain method)
    Subcooled liquid VP: 3.44E-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):  0.0003152
       log Kow used: 7.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2388e-005 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 :   1.90E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.653E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.91  (KowWin est)
  Log Kaw used:  -5.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.020
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3528
   Biowin2 (Non-Linear Model)     :   0.0469
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9277  (months      )
   Biowin4 (Primary Survey Model) :   3.1176  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3922
   Biowin6 (MITI Non-Linear Model):   0.0246
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5701
 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):  4.59E-006 Pa (3.44E-008 mm Hg)
  Log Koa (Koawin est  ): 13.020
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.654 
       Octanol/air (Koa) model:  2.57 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.959 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.6956 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.021 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.874E+006
      Log Koc:  6.273 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.043E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.429  years  
  Kb Half-Life at pH 7:      24.288  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.557 (BCF = 3609)
       log Kow used: 7.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6441  hours   (268.4 days)
    Half-Life from Model Lake : 7.044E+004  hours   (2935 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.0124          1.32         1000       
   Water     1.4             1.44e+003    1000       
   Soil      30.6            2.88e+003    1000       
   Sediment  68              1.3e+004     0          
     Persistence Time: 4.74e+003 hr




                    

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