ChemSpider 2D Image | ORG2058 | C22H32O3

ORG2058

  • Molecular FormulaC22H32O3
  • Average mass344.488 Da
  • Monoisotopic mass344.235138 Da
  • ChemSpider ID106407
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(16α)-16-Ethyl-21-hydroxy-19-norpregn-4-en-3,20-dion [German] [ACD/IUPAC Name]
(16α)-16-Ethyl-21-hydroxy-19-norpregn-4-ene-3,20-dione [ACD/IUPAC Name]
(16α)-16-Éthyl-21-hydroxy-19-norprégn-4-ène-3,20-dione [French] [ACD/IUPAC Name]
19-Norpregn-4-ene-3,20-dione, 16-Ethyl-21-hydroxy-, (16α)-
Estr-4-en-3-one, 16-ethyl-17-(2-hydroxyacetyl)-, (16α,17β)- [ACD/Index Name]
ORG2058
(8R,9S,10R,13S,14S,16R,17S)-16-ethyl-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
(8R,9S,10R,13S,14S,16R,17S)-16-ethyl-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one-tritiated
[3H]ORG2058
[3H]-ORG2058
More...

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

O-2058 [DBID]
Org 2058 [DBID]
ORG-2058 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 505.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 89.2±6.0 kJ/mol
Flash Point: 273.5±26.6 °C
Index of Refraction: 1.553
Molar Refractivity: 97.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 450.33
ACD/KOC (pH 5.5): 2760.56
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 450.32
ACD/KOC (pH 7.4): 2760.55
Polar Surface Area: 54 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 45.7±5.0 dyne/cm
Molar Volume: 303.3±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) =  3.57
    Log Kow (Exper. database match) =  4.01
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.7E-011  (Modified Grain method)
    Subcooled liquid VP: 4.61E-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):  8.141
       log Kow used: 4.01 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0732 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]:  5.401E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (exp database)
  Log Kaw used:  -6.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.271
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5720
   Biowin2 (Non-Linear Model)     :   0.0325
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3408  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2823  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4701
   Biowin6 (MITI Non-Linear Model):   0.0728
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9332
 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):  6.15E-007 Pa (4.61E-009 mm Hg)
  Log Koa (Koawin est  ): 10.271
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.88 
       Octanol/air (Koa) model:  0.00458 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.268 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.1197 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.115 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): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  964.4
      Log Koc:  2.984 

 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 = 2.388 (BCF = 244.2)
       log Kow used: 4.01 (expkow database)

 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:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.0545          1.39         1000       
   Water     16.5            900          1000       
   Soil      79.4            1.8e+003     1000       
   Sediment  3.99            8.1e+003     0          
     Persistence Time: 1.14e+003 hr




                    

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