ChemSpider 2D Image | hydroxyprogesterone caproate | C27H40O4

hydroxyprogesterone caproate

  • Molecular FormulaC27H40O4
  • Average mass428.604 Da
  • Monoisotopic mass428.292664 Da
  • ChemSpider ID148552

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(8R,9S,10R,13S,14S,17R)-17-acetyl-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 hexanoate
17-((1-Oxohexyl)oxy)pregn-4-ene-3,20-dione
17-[(1-Oxohexyl)oxy]pregn-4-ene-3,20-dione
17a-Hydroxyprogesterone caproate
17a-Hydroxyprogesterone Hexanoate
17-Hydroxypregn-4-ene-3,20-dione hexanoate
17α-Caproyloxypregn-4-ene-3,20-dione
17-α-Hexanoyloxypregn-4-ene-3,20-dione
17-α-hydroxy-progesterone caproate
17α-Hydroxyprogesterone caproate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

633 [DBID]
C08148 [DBID]
D00949 [DBID]
H5520_SIGMA [DBID]
MLS000028438 [DBID]
NSC 17592 [DBID]
NSC17592 [DBID]
SMR000058336 [DBID]
ZINC04083606 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 536.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.3±3.0 kJ/mol
Flash Point: 227.6±30.2 °C
Index of Refraction: 1.533
Molar Refractivity: 120.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.74
ACD/LogD (pH 5.5): 5.75
ACD/BCF (pH 5.5): 13738.17
ACD/KOC (pH 5.5): 31879.95
ACD/LogD (pH 7.4): 5.75
ACD/BCF (pH 7.4): 13738.17
ACD/KOC (pH 7.4): 31879.95
Polar Surface Area: 60 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 43.2±5.0 dyne/cm
Molar Volume: 388.6±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) =  5.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.56E-010  (Modified Grain method)
    Subcooled liquid VP: 6.24E-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):  0.03136
       log Kow used: 5.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11599 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 :   3.40E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.360E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.63  (KowWin est)
  Log Kaw used:  -6.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.487
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2880
   Biowin2 (Non-Linear Model)     :   0.0380
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0092  (months      )
   Biowin4 (Primary Survey Model) :   3.2226  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6197
   Biowin6 (MITI Non-Linear Model):   0.2297
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2259
 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):  8.32E-006 Pa (6.24E-008 mm Hg)
  Log Koa (Koawin est  ): 12.487
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.361 
       Octanol/air (Koa) model:  0.753 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.929 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.1773 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.198 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): 0.948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.195E+004
      Log Koc:  4.623 

 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 = 3.638 (BCF = 4346)
       log Kow used: 5.63 (estimated)

 Volatilization from Water:
    Henry LC:  3.4E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.565E+005  hours   (1.485E+004 days)
    Half-Life from Model Lake : 3.889E+006  hours   (1.621E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              89.71  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.96  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       0.0253          2.18         1000       
   Water     4.42            1.44e+003    1000       
   Soil      47.3            2.88e+003    1000       
   Sediment  48.2            1.3e+004     0          
     Persistence Time: 3.36e+003 hr

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