ChemSpider 2D Image | 21-Hydroxy-2,2-dimethyl-19-norpregn-4-ene-3,20-dione | C22H32O3

21-Hydroxy-2,2-dimethyl-19-norpregn-4-ene-3,20-dione

  • Molecular FormulaC22H32O3
  • Average mass344.488 Da
  • Monoisotopic mass344.235138 Da
  • ChemSpider ID114091

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

19-Norpregn-4-ene-3,20-dione, 21-hydroxy-2,2-dimethyl-
21-Hydroxy-2,2-dimethyl-19-norpregn-4-en-3,20-dion [German] [ACD/IUPAC Name]
21-Hydroxy-2,2-dimethyl-19-norpregn-4-ene-3,20-dione [ACD/IUPAC Name]
21-Hydroxy-2,2-diméthyl-19-norprégn-4-ène-3,20-dione [French] [ACD/IUPAC Name]
Estr-4-en-3-one, 17-(2-hydroxyacetyl)-2,2-dimethyl-, (17β)- [ACD/Index Name]
(8R,9S,10R,13S,14S,17S)-17-(2-hydroxyacetyl)-2,2,13-trimethyl-1,6,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
66878-01-1 [RN]

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

RU 24411 [DBID]
RU-24411 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 494.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 87.8±6.0 kJ/mol
Flash Point: 267.0±25.2 °C
Index of Refraction: 1.554
Molar Refractivity: 97.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 233.21
ACD/KOC (pH 5.5): 1723.62
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 233.21
ACD/KOC (pH 7.4): 1723.61
Polar Surface Area: 54 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 45.4±5.0 dyne/cm
Molar Volume: 303.1±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-010  (Modified Grain method)
    Subcooled liquid VP: 7.04E-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):  20.63
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0448 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 :   1.34E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.098E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -6.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.801
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3881
   Biowin2 (Non-Linear Model)     :   0.0060
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1286  (months      )
   Biowin4 (Primary Survey Model) :   3.1288  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4763
   Biowin6 (MITI Non-Linear Model):   0.0812
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4125
 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):  9.39E-007 Pa (7.04E-009 mm Hg)
  Log Koa (Koawin est  ): 9.801
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.2 
       Octanol/air (Koa) model:  0.00155 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.11 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.5444 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.172 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): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  741.5
      Log Koc:  2.870 

 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 = 2.024 (BCF = 105.6)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.11E+004  hours   (3379 days)
    Half-Life from Model Lake : 8.849E+005  hours   (3.687E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              13.97  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       0.0382          1.44         1000       
   Water     13.9            1.44e+003    1000       
   Soil      84.7            2.88e+003    1000       
   Sediment  1.33            1.3e+004     0          
     Persistence Time: 1.67e+003 hr

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