ChemSpider 2D Image | (1S,3R,5Z,7E)-3-Fluoro-9,10-secocholesta-5,7,10-triene-1,25-diol | C27H43FO2

(1S,3R,5Z,7E)-3-Fluoro-9,10-secocholesta-5,7,10-triene-1,25-diol

  • Molecular FormulaC27H43FO2
  • Average mass418.628 Da
  • Monoisotopic mass418.324707 Da
  • ChemSpider ID7826360

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1S,3R,5Z,7E)-3-Fluor-9,10-secocholesta-5,7,10-trien-1,25-diol [German] [ACD/IUPAC Name]
(1S,3R,5Z,7E)-3-Fluoro-9,10-secocholesta-5,7,10-triene-1,25-diol [ACD/IUPAC Name]
(1S,3R,5Z,7E)-3-Fluoro-9,10-sécocholesta-5,7,10-triène-1,25-diol [French] [ACD/IUPAC Name]
1H-Indene-1-pentanol, 4-[(2Z)-2-[(3S,5R)-5-fluoro-3-hydroxy-2-methylenecyclohexylidene]ethylidene]octahydro-α,α,ε,7a-tetramethyl-, (εR,1R,3aS,4E,7aR)- [ACD/Index Name]
(5Z,7E)-(1S,3R)-3-fluoro-9,10-seco-5,7,10(19)-cholestatriene-3,25-diol
1α-fluoro-25-hydrocholecalciferol
1α-fluoro-25-hydrovitamin D3
1α-fluoro-25-hydrovitamin D3 / 1α-fluoro-25-hydrocholecalciferol

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

LMST03020209 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 534.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.3±6.0 kJ/mol
Flash Point: 277.2±30.1 °C
Index of Refraction: 1.528
Molar Refractivity: 122.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.13
ACD/LogD (pH 5.5): 6.50
ACD/BCF (pH 5.5): 50891.86
ACD/KOC (pH 5.5): 81395.64
ACD/LogD (pH 7.4): 6.50
ACD/BCF (pH 7.4): 50891.86
ACD/KOC (pH 7.4): 81395.64
Polar Surface Area: 40 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 39.6±5.0 dyne/cm
Molar Volume: 399.5±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) =  9.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.21E-012  (Modified Grain method)
    Subcooled liquid VP: 4.65E-010 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):  4.741e-005
       log Kow used: 9.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0040211 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.539E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.01  (KowWin est)
  Log Kaw used:  -3.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.176
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3391
   Biowin2 (Non-Linear Model)     :   0.0051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0098  (months      )
   Biowin4 (Primary Survey Model) :   3.0663  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0923
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0822
 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):  6.2E-008 Pa (4.65E-010 mm Hg)
  Log Koa (Koawin est  ): 12.176
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  48.4 
       Octanol/air (Koa) model:  0.368 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.967 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 266.1773 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.932 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    41.616249 E-17 cm3/molecule-sec
      Half-Life =     0.028 Days (at 7E11 mol/cm3)
      Half-Life =     39.654 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.081E+005
      Log Koc:  5.034 

 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 = 2.057 (BCF = 113.9)
       log Kow used: 9.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      73.82  hours   (3.076 days)
    Half-Life from Model Lake :      976.9  hours   (40.7 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00393         0.392        1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.9            2.88e+003    1000       
   Sediment  68.7            1.3e+004     0          
     Persistence Time: 4.7e+003 hr

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