ChemSpider 2D Image | 19-Norprogesterone | C20H28O2

19-Norprogesterone

  • Molecular FormulaC20H28O2
  • Average mass300.435 Da
  • Monoisotopic mass300.208923 Da
  • ChemSpider ID8101999

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(10ξ)-19-Norpregn-4-en-3,20-dion [German] [ACD/IUPAC Name]
(10ξ)-19-Norpregn-4-ene-3,20-dione [ACD/IUPAC Name]
(10ξ)-19-Norprégn-4-ène-3,20-dione [French] [ACD/IUPAC Name]
19-Norprogesterone
472-54-8 [RN]
Estr-4-en-3-one, 17-acetyl-, (10ξ,17β)- [ACD/Index Name]
(8R,9S,13S,14S,17S)-17-Acetyl-13-methyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-cyclopenta[a]phenanthren-3-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL313342/
MFCD00058412

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

nchembio860-comp2 [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: 447.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.6±3.0 kJ/mol
    Flash Point: 166.8±25.7 °C
    Index of Refraction: 1.545
    Molar Refractivity: 86.3±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.56
    ACD/LogD (pH 5.5): 3.51
    ACD/BCF (pH 5.5): 273.82
    ACD/KOC (pH 5.5): 1933.50
    ACD/LogD (pH 7.4): 3.51
    ACD/BCF (pH 7.4): 273.82
    ACD/KOC (pH 7.4): 1933.50
    Polar Surface Area: 34 Å2
    Polarizability: 34.2±0.5 10-24cm3
    Surface Tension: 41.7±5.0 dyne/cm
    Molar Volume: 272.9±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-006  (Modified Grain method)
    Subcooled liquid VP: 3.24E-005 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):  22.01
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.697 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 :   4.89E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.395E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -5.699  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.909
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4342
   Biowin2 (Non-Linear Model)     :   0.0201
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2781  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2164  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3485
   Biowin6 (MITI Non-Linear Model):   0.0590
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2775
 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):  0.00432 Pa (3.24E-005 mm Hg)
  Log Koa (Koawin est  ): 8.909
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000694 
       Octanol/air (Koa) model:  0.000199 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0245 
       Mackay model           :  0.0526 
       Octanol/air (Koa) model:  0.0157 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.8555 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.201 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): 0.0386 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5165
      Log Koc:  3.713 

 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 = 1.774 (BCF = 59.43)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  4.89E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.075E+004  hours   (864.8 days)
    Half-Life from Model Lake : 2.266E+005  hours   (9440 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       0.0563          1.46         1000       
   Water     17.9            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  0.655           8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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