Found 816 results

Search term: MF = 'C_{20}H_{26}O_{5}'

ChemSpider 2D Image | (17alpha)-11,17-Dihydroxy-3-oxoandrosta-1,4-diene-17-carboxylic acid | C20H26O5

(17α)-11,17-Dihydroxy-3-oxoandrosta-1,4-diene-17-carboxylic acid

  • Molecular FormulaC20H26O5
  • Average mass346.417 Da
  • Monoisotopic mass346.178009 Da
  • ChemSpider ID5442258
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(11β,17α)-11,17-Dihydroxy-3-oxoandrosta-1,4-dien-17-carbonsäure [German] [ACD/IUPAC Name]
(11β,17α)-11,17-Dihydroxy-3-oxoandrosta-1,4-diene-17-carboxylic acid [ACD/IUPAC Name]
(17α)-11,17-Dihydroxy-3-oxoandrosta-1,4-dien-17-carbonsäure [German] [ACD/IUPAC Name]
(17α)-11,17-Dihydroxy-3-oxoandrosta-1,4-diene-17-carboxylic acid [ACD/IUPAC Name]
253-719-9 [EINECS]
37927-29-0 [RN]
Acide (11β,17α)-11,17-dihydroxy-3-oxoandrosta-1,4-diène-17-carboxylique [French] [ACD/IUPAC Name]
Acide (17α)-11,17-dihydroxy-3-oxoandrosta-1,4-diène-17-carboxylique [French] [ACD/IUPAC Name]
Androsta-1,4-diene-17-carboxylic acid, 11,17-dihydroxy-3-oxo-, (11β,17α)- [ACD/Index Name]
Androsta-1,4-diene-17-carboxylic acid, 11,17-dihydroxy-3-oxo-, (17α)- [ACD/Index Name]
More...

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

I3T12NR296 [DBID]
UNII:I3T12NR296 [DBID]
UNII-I3T12NR296 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 570.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.3±6.0 kJ/mol
Flash Point: 313.0±26.6 °C
Index of Refraction: 1.620
Molar Refractivity: 90.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.69
ACD/LogD (pH 5.5): -0.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 95 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 62.5±5.0 dyne/cm
Molar Volume: 258.5±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) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.75E-013  (Modified Grain method)
    Subcooled liquid VP: 6.57E-011 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):  933.2
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17710 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.297E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -10.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2691
   Biowin2 (Non-Linear Model)     :   0.0031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2993  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3804  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5122
   Biowin6 (MITI Non-Linear Model):   0.0747
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0609
 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):  8.76E-009 Pa (6.57E-011 mm Hg)
  Log Koa (Koawin est  ): 11.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  342 
       Octanol/air (Koa) model:  0.0881 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.876 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.3060 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.826 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.676E+008  hours   (2.365E+007 days)
    Half-Life from Model Lake : 6.192E+009  hours   (2.58E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.12            3.11         1000       
   Water     38.2            900          1000       
   Soil      61.6            1.8e+003     1000       
   Sediment  0.094           8.1e+003     0          
     Persistence Time: 837 hr




                    

Click to predict properties on the Chemicalize site






Advertisement