ChemSpider 2D Image | 3-Fluoro-6-(hydroxymethyl)estr-5(10)-en-17-yl acetate | C21H31FO3

3-Fluoro-6-(hydroxymethyl)estr-5(10)-en-17-yl acetate

  • Molecular FormulaC21H31FO3
  • Average mass350.467 Da
  • Monoisotopic mass350.225708 Da
  • ChemSpider ID539711

More details:

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

3-Fluor-6-(hydroxymethyl)estr-5(10)-en-17-yl-acetat [German] [ACD/IUPAC Name]
3-Fluoro-6-(hydroxymethyl)estr-5(10)-en-17-yl acetate [ACD/IUPAC Name]
Acétate de 3-fluoro-6-(hydroxyméthyl)estr-5(10)-én-17-yle [French] [ACD/IUPAC Name]
Estr-5(10)-en-17-ol, 3-fluoro-6-(hydroxymethyl)-, 17-acetate [ACD/Index Name]
Estr-5(10)-ene-6-methanol, 17-(acetyloxy)-3-fluoro-, (3β,6β,17β)-
Estr-5(10)-ene-6β-methanol, 3α-fluoro-17β-hydroxy-, 17-acetate
Estr-5(10)-ene-6β-methanol, 3β-fluoro-17β-hydroxy-, 17-acetate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 456.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 82.6±6.0 kJ/mol
Flash Point: 229.8±28.7 °C
Index of Refraction: 1.536
Molar Refractivity: 94.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.23
ACD/LogD (pH 5.5): 4.19
ACD/BCF (pH 5.5): 906.85
ACD/KOC (pH 5.5): 4556.22
ACD/LogD (pH 7.4): 4.19
ACD/BCF (pH 7.4): 906.85
ACD/KOC (pH 7.4): 4556.22
Polar Surface Area: 47 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 42.6±5.0 dyne/cm
Molar Volume: 301.1±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) =  5.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E-009  (Modified Grain method)
    Subcooled liquid VP: 7.51E-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):  0.6993
       log Kow used: 5.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.3228 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.69E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.163E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.22  (KowWin est)
  Log Kaw used:  -5.402  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.622
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7297
   Biowin2 (Non-Linear Model)     :   0.8185
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5127  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5471  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5421
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0501
 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):  1E-005 Pa (7.51E-008 mm Hg)
  Log Koa (Koawin est  ): 10.622
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.3 
       Octanol/air (Koa) model:  0.0103 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.915 
       Mackay model           :  0.96 
       Octanol/air (Koa) model:  0.451 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.0763 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.936 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   120.000000 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     13.752 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.938 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.386E+004
      Log Koc:  4.142 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.548E-002  L/mol-sec
  Kb Half-Life at pH 8:      84.020  days   
  Kb Half-Life at pH 7:       2.300  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.316 (BCF = 2072)
       log Kow used: 5.22 (estimated)

 Volatilization from Water:
    Henry LC:  9.69E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.131E+004  hours   (471.4 days)
    Half-Life from Model Lake : 1.236E+005  hours   (5149 days)

 Removal In Wastewater Treatment:
    Total removal:              83.55  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    82.84  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       0.0061          0.204        1000       
   Water     9.72            900          1000       
   Soil      54.8            1.8e+003     1000       
   Sediment  35.5            8.1e+003     0          
     Persistence Time: 1.59e+003 hr

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