ChemSpider 2D Image | 17-(Hydroxymethyl)pregn-4-ene-3,20-dione | C22H32O3

17-(Hydroxymethyl)pregn-4-ene-3,20-dione

  • Molecular FormulaC22H32O3
  • Average mass344.488 Da
  • Monoisotopic mass344.235138 Da
  • ChemSpider ID166516

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

17-(Hydroxymethyl)pregn-4-en-3,20-dion [German] [ACD/IUPAC Name]
17-(Hydroxymethyl)pregn-4-ene-3,20-dione [ACD/IUPAC Name]
17-(Hydroxyméthyl)prégn-4-ène-3,20-dione [French] [ACD/IUPAC Name]
Pregn-4-ene-3,20-dione, 17-(hydroxymethyl)- [ACD/Index Name]
(8R,9S,10R,13S,14S,17S)-17-ACETYL-17-(HYDROXYMETHYL)-10,13-DIMETHYL-2,6,7,8,9,11,12,14,15,16-DECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-ONE
(8R,9S,10R,13S,14S,17S)-17-Acetyl-17-(hydroxymethyl)-10,13-dimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one
17-hydroxymethylprogesterone
65968-94-7 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 493.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 87.6±6.0 kJ/mol
Flash Point: 266.4±25.2 °C
Index of Refraction: 1.556
Molar Refractivity: 97.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 171.30
ACD/KOC (pH 5.5): 1382.07
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 171.30
ACD/KOC (pH 7.4): 1382.07
Polar Surface Area: 54 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 46.0±5.0 dyne/cm
Molar Volume: 302.3±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-010  (Modified Grain method)
    Subcooled liquid VP: 8.52E-009 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):  116.9
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  84.598 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.15E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.669E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -9.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.550
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2041
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9165  (months      )
   Biowin4 (Primary Survey Model) :   2.9754  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5387
   Biowin6 (MITI Non-Linear Model):   0.1778
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9456
 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):  1.14E-006 Pa (8.52E-009 mm Hg)
  Log Koa (Koawin est  ): 12.550
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.64 
       Octanol/air (Koa) model:  0.871 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.5681 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.111 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): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  747.6
      Log Koc:  2.874 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.345 (BCF = 22.11)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.45E+008  hours   (1.437E+007 days)
    Half-Life from Model Lake : 3.763E+009  hours   (1.568E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       0.00219         2.03         1000       
   Water     13.2            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  0.155           1.3e+004     0          
     Persistence Time: 2.43e+003 hr

Click to predict properties on the Chemicalize site


Advertisement