ChemSpider 2D Image | Fenestrel | C16H20O2

Fenestrel

  • Molecular FormulaC16H20O2
  • Average mass244.329 Da
  • Monoisotopic mass244.146332 Da
  • ChemSpider ID22786

More details:






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

3-Cyclohexene-1-carboxylic acid, 5-ethyl-6-methyl-4-phenyl- [ACD/Index Name]
5-Ethyl-6-methyl-4-phenyl-3-cyclohexen-1-carbonsäure [German] [ACD/IUPAC Name]
5-Ethyl-6-methyl-4-phenyl-3-cyclohexene-1-carboxylic acid [ACD/IUPAC Name]
7698-97-7 [RN]
Acide 5-éthyl-6-méthyl-4-phényl-3-cyclohexène-1-carboxylique [French] [ACD/IUPAC Name]
fénestrel [French] [INN]
Fenestrelo [Spanish] [INN]
Fenestrelum [Latin] [INN]
UNII:LEC4215V9R
More...

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

AI3-62334 [DBID]
AIDS125854 [DBID]
AIDS-125854 [DBID]
BRN 1879525 [DBID]
NCIOpen2_004959 [DBID]
NSC86465 [DBID]
ORF 3858 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 389.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 67.3±3.0 kJ/mol
Flash Point: 183.3±22.6 °C
Index of Refraction: 1.532
Molar Refractivity: 71.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 122.09
ACD/KOC (pH 5.5): 587.71
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 1.92
ACD/KOC (pH 7.4): 9.24
Polar Surface Area: 37 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 231.7±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) =  5.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.73E-006  (Modified Grain method)
    Subcooled liquid VP: 3.87E-005 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):  2.15
       log Kow used: 5.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9367 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.18E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.578E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.23  (KowWin est)
  Log Kaw used:  -5.426  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.656
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8320
   Biowin2 (Non-Linear Model)     :   0.8788
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0458  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8857  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3210
   Biowin6 (MITI Non-Linear Model):   0.0796
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5555
 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):  0.00516 Pa (3.87E-005 mm Hg)
  Log Koa (Koawin est  ): 10.656
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000581 
       Octanol/air (Koa) model:  0.0111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0206 
       Mackay model           :  0.0444 
       Octanol/air (Koa) model:  0.471 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.9567 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.284 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.0325 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2952
      Log Koc:  3.470 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.23 (estimated)

 Volatilization from Water:
    Henry LC:  9.18E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9971  hours   (415.5 days)
    Half-Life from Model Lake : 1.089E+005  hours   (4538 days)

 Removal In Wastewater Treatment:
    Total removal:              83.77  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.05  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       0.0207          0.277        1000       
   Water     15.7            360          1000       
   Soil      55.2            720          1000       
   Sediment  29.1            3.24e+003    0          
     Persistence Time: 634 hr




                    

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