ChemSpider 2D Image | (8xi,9xi,14xi,17E)-17-Hydrazonoestra-1,3,5(10)-trien-3-ol | C18H24N2O

(8ξ,9ξ,14ξ,17E)-17-Hydrazonoestra-1,3,5(10)-trien-3-ol

  • Molecular FormulaC18H24N2O
  • Average mass284.396 Da
  • Monoisotopic mass284.188873 Da
  • ChemSpider ID7874832
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 4 defined stereocentres


More details:






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

(8ξ,9ξ,14ξ,17E)-17-Hydrazonoestra-1,3,5(10)-trien-3-ol [ACD/IUPAC Name]
(8ξ,9ξ,14ξ,17E)-17-Hydrazonoestra-1,3,5(10)-trien-3-ol [German] [ACD/IUPAC Name]
(8ξ,9ξ,14ξ,17E)-17-Hydrazonoestra-1,3,5(10)-trién-3-ol [French] [ACD/IUPAC Name]
Estra-1,3,5(10)-trien-17-one, 3-hydroxy-, hydrazone, (8ξ,9ξ,14ξ,17E)- [ACD/Index Name]
(8ξ,9ξ,14ξ,17E)-17-hydrazinylideneestra-1,3,5(10)-trien-3-ol
3-hydroxyestra-1,3,5(10)-trien-17-one hydrazone

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

A2387/0101032 [DBID]
AG-205/15157010 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 482.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.6±3.0 kJ/mol
Flash Point: 245.7±31.5 °C
Index of Refraction: 1.697
Molar Refractivity: 81.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 162.95
ACD/KOC (pH 5.5): 1279.23
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 187.98
ACD/KOC (pH 7.4): 1475.70
Polar Surface Area: 59 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 52.7±7.0 dyne/cm
Molar Volume: 211.6±7.0 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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.82E-008  (Modified Grain method)
    Subcooled liquid VP: 1.32E-006 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):  7.528
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.075 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.396E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -8.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.842
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6534
   Biowin2 (Non-Linear Model)     :   0.3340
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2652  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1866  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0810
   Biowin6 (MITI Non-Linear Model):   0.0337
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5076
 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):  0.000176 Pa (1.32E-006 mm Hg)
  Log Koa (Koawin est  ): 12.842
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.017 
       Octanol/air (Koa) model:  1.71 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.381 
       Mackay model           :  0.577 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.0147 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.106 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.479 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.024E+006
      Log Koc:  6.010 

 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 = 2.801 (BCF = 632.2)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.899E+006  hours   (3.291E+005 days)
    Half-Life from Model Lake : 8.617E+007  hours   (3.59E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       0.00148         2.21         1000       
   Water     9.96            900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  8.37            8.1e+003     0          
     Persistence Time: 1.98e+003 hr




                    

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