ChemSpider 2D Image | (16E)-16-Benzylidene-3-methoxyestra-1,3,5(10)-trien-17-one | C26H28O2

(16E)-16-Benzylidene-3-methoxyestra-1,3,5(10)-trien-17-one

  • Molecular FormulaC26H28O2
  • Average mass372.499 Da
  • Monoisotopic mass372.208923 Da
  • ChemSpider ID12550628

  • Double-bond stereo - Double-bond stereo

More details:

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

(16E)-16-Benzyliden-3-methoxyestra-1,3,5(10)-trien-17-on [German] [ACD/IUPAC Name]
(16E)-16-Benzylidene-3-methoxyestra-1,3,5(10)-trien-17-one [ACD/IUPAC Name]
(16E)-16-Benzylidène-3-méthoxyestra-1,3,5(10)-trién-17-one [French] [ACD/IUPAC Name]
Estra-1,3,5(10)-trien-17-one, 3-methoxy-16-(phenylmethylene)-, (16E)- [ACD/Index Name]
16-benzylidene-3-methoxyestra-1,3,5(10)-trien-17-one
5-methoxy-15-methyl-13-(phenylmethylene)tetracyclo[8.7.0.0<2,7>.0<11,15>]heptadeca-2(7),3,5-trien-14-one

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

Density: 1.1±0.1 g/cm3
Boiling Point: 544.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.3±3.0 kJ/mol
Flash Point: 225.2±23.7 °C
Index of Refraction: 1.614
Molar Refractivity: 113.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.68
ACD/LogD (pH 5.5): 6.02
ACD/BCF (pH 5.5): 22118.04
ACD/KOC (pH 5.5): 44828.64
ACD/LogD (pH 7.4): 6.02
ACD/BCF (pH 7.4): 22118.04
ACD/KOC (pH 7.4): 44828.64
Polar Surface Area: 26 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 325.5±3.0 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) =  6.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-009  (Modified Grain method)
    Subcooled liquid VP: 9.84E-008 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):  0.01807
       log Kow used: 6.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00012391 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 :   6.02E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.580E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.32  (KowWin est)
  Log Kaw used:  -6.609  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.929
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7624
   Biowin2 (Non-Linear Model)     :   0.6780
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9556  (months      )
   Biowin4 (Primary Survey Model) :   3.0796  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0956
   Biowin6 (MITI Non-Linear Model):   0.0215
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0943
 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):  1.31E-005 Pa (9.84E-008 mm Hg)
  Log Koa (Koawin est  ): 12.929
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.229 
       Octanol/air (Koa) model:  2.08 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.892 
       Mackay model           :  0.948 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 168.7660 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.761 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.92 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.175E+005
      Log Koc:  5.963 

 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 = 4.167 (BCF = 1.47e+004)
       log Kow used: 6.32 (estimated)

 Volatilization from Water:
    Henry LC:  6.02E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.877E+005  hours   (7821 days)
    Half-Life from Model Lake : 2.048E+006  hours   (8.533E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.13  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.35  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       0.00903         0.867        1000       
   Water     2.2             1.44e+003    1000       
   Soil      34.6            2.88e+003    1000       
   Sediment  63.2            1.3e+004     0          
     Persistence Time: 4.25e+003 hr

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