ChemSpider 2D Image | (9xi,11beta)-3,9-Dihydroxy-17-oxoestra-1,3,5(10)-trien-11-yl nitrate | C18H21NO6

(9ξ,11β)-3,9-Dihydroxy-17-oxoestra-1,3,5(10)-trien-11-yl nitrate

  • Molecular FormulaC18H21NO6
  • Average mass347.362 Da
  • Monoisotopic mass347.136902 Da
  • ChemSpider ID114383

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(9ξ,11β)-3,9-Dihydroxy-17-oxoestra-1,3,5(10)-trien-11-yl nitrate [ACD/IUPAC Name]
(9ξ,11β)-3,9-Dihydroxy-17-oxoestra-1,3,5(10)-trien-11-ylnitrat [German] [ACD/IUPAC Name]
Estra-1,3,5(10)-trien-17-one, 3,9-dihydroxy-11-(nitrooxy)-, (9ξ,11β)- [ACD/Index Name]
Nitrate de (9ξ,11β)-3,9-dihydroxy-17-oxoestra-1,3,5(10)-trién-11-yle [French] [ACD/IUPAC Name]
105801-89-6 [RN]
3,9-Dihydroxy-11-(nitrooxy)estra-1,3,5(10)-trien-17-one (11β)-
9-Hydroxy-11-nitroxyestrone
9-Hydroxyestrone-11-nitrate
9α-Hydroxyestrone-11β-nitrate
Estra-1,3,5(10)-trien-17-one, 3,9-dihydroxy-11-(nitrooxy)-, (11β)- [ACD/Index Name]
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 549.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.2±3.0 kJ/mol
Flash Point: 286.0±30.1 °C
Index of Refraction: 1.640
Molar Refractivity: 87.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.40
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 51.90
ACD/KOC (pH 5.5): 587.92
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 51.74
ACD/KOC (pH 7.4): 586.09
Polar Surface Area: 113 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 69.1±5.0 dyne/cm
Molar Volume: 241.8±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-011  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  738.5
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  723.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.74E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.343E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -14.816  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3916
   Biowin2 (Non-Linear Model)     :   0.0129
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9663  (months      )
   Biowin4 (Primary Survey Model) :   2.9886  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0815
   Biowin6 (MITI Non-Linear Model):   0.0103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9929
 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):  1.97E-007 Pa (1.48E-009 mm Hg)
  Log Koa (Koawin est  ): 16.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.2 
       Octanol/air (Koa) model:  9.68E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.0695 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.018 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2346
      Log Koc:  3.370 

 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 = 0.670 (BCF = 4.679)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.74E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.918E+013  hours   (1.216E+012 days)
    Half-Life from Model Lake : 3.183E+014  hours   (1.326E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       2.39e-007       2.04         1000       
   Water     28.2            1.44e+003    1000       
   Soil      71.7            2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.7e+003 hr

Click to predict properties on the Chemicalize site


Advertisement