ChemSpider 2D Image | (11beta)-9-Hydroxy-11-(nitrooxy)-17-oxoestra-1,3,5(10)-trien-3-yl acetate | C20H23NO7

(11β)-9-Hydroxy-11-(nitrooxy)-17-oxoestra-1,3,5(10)-trien-3-yl acetate

  • Molecular FormulaC20H23NO7
  • Average mass389.399 Da
  • Monoisotopic mass389.147461 Da
  • ChemSpider ID9037355

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(11β)-9-Hydroxy-11-(nitrooxy)-17-oxoestra-1,3,5(10)-trien-3-yl acetate [ACD/IUPAC Name]
(11β)-9-Hydroxy-11-(nitrooxy)-17-oxoestra-1,3,5(10)-trien-3-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (11β)-9-hydroxy-11-(nitrooxy)-17-oxoestra-1,3,5(10)-trién-3-yle [French] [ACD/IUPAC Name]
Estra-1,3,5(10)-trien-17-one, 3-(acetyloxy)-9-hydroxy-11-(nitrooxy)-, (11β)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 550.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.4±3.0 kJ/mol
Flash Point: 286.9±30.1 °C
Index of Refraction: 1.608
Molar Refractivity: 96.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 65.95
ACD/KOC (pH 5.5): 697.89
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 65.95
ACD/KOC (pH 7.4): 697.89
Polar Surface Area: 119 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 62.3±5.0 dyne/cm
Molar Volume: 279.7±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.56E-012  (Modified Grain method)
    Subcooled liquid VP: 5.36E-010 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):  92.5
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.029 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.33E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.634E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -12.752  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.612
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4300
   Biowin2 (Non-Linear Model)     :   0.1463
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9573  (months      )
   Biowin4 (Primary Survey Model) :   3.1172  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2364
   Biowin6 (MITI Non-Linear Model):   0.0218
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9813
 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):  7.15E-008 Pa (5.36E-010 mm Hg)
  Log Koa (Koawin est  ): 14.612
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  42 
       Octanol/air (Koa) model:  100 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.6181 E-12 cm3/molecule-sec
      Half-Life =     0.328 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.935 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  634.6
      Log Koc:  2.802 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.343E-001  L/mol-sec
  Kb Half-Life at pH 8:      10.924  days   
  Kb Half-Life at pH 7:     109.240  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.729 (BCF = 5.363)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  4.33E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.668E+011  hours   (1.112E+010 days)
    Half-Life from Model Lake : 2.911E+012  hours   (1.213E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       7.52e-005       7.87         1000       
   Water     26.3            1.44e+003    1000       
   Soil      73.6            2.88e+003    1000       
   Sediment  0.0891          1.3e+004     0          
     Persistence Time: 1.76e+003 hr

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