ChemSpider 2D Image | (1S,3E)-3-[(2E)-1-Fluoro-2-{(3R,3aS,7aS)-3a-methyl-3-[(2R)-6-methyl-2-heptanyl]octahydro-5H-inden-5-ylidene}ethylidene]-4-methylenecyclohexanol | C27H43FO

(1S,3E)-3-[(2E)-1-Fluoro-2-{(3R,3aS,7aS)-3a-methyl-3-[(2R)-6-methyl-2-heptanyl]octahydro-5H-inden-5-ylidene}ethylidene]-4-methylenecyclohexanol

  • Molecular FormulaC27H43FO
  • Average mass402.628 Da
  • Monoisotopic mass402.329803 Da
  • ChemSpider ID4943010
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(1S,3E)-3-[(2E)-1-Fluor-2-{(3R,3aS,7aS)-3a-methyl-3-[(2R)-6-methyl-2-heptanyl]octahydro-5H-inden-5-yliden}ethyliden]-4-methylencyclohexanol [German] [ACD/IUPAC Name]
(1S,3E)-3-[(2E)-1-Fluoro-2-{(3R,3aS,7aS)-3a-methyl-3-[(2R)-6-methyl-2-heptanyl]octahydro-5H-inden-5-ylidene}ethylidene]-4-methylenecyclohexanol [ACD/IUPAC Name]
(1S,3E)-3-[(2E)-1-Fluoro-2-{(3R,3aS,7aS)-3a-méthyl-3-[(2R)-6-méthyl-2-heptanyl]octahydro-5H-indén-5-ylidène}éthylidène]-4-méthylènecyclohexanol [French] [ACD/IUPAC Name]
Cyclohexanol, 3-[(2E)-2-[(3R,3aS,7aS)-3-[(1R)-1,5-dimethylhexyl]octahydro-3a-methyl-5H-inden-5-ylidene]-1-fluoroethylidene]-4-methylene-, (1S,3E)- [ACD/Index Name]
6-Fluorovitamin D3
6-Fluoro-vitamin D3
91625-75-1 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 500.8±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.6±6.0 kJ/mol
Flash Point: 310.3±16.2 °C
Index of Refraction: 1.515
Molar Refractivity: 121.2±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 9.78
ACD/LogD (pH 5.5): 8.90
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1665405.38
ACD/LogD (pH 7.4): 8.90
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1665405.38
Polar Surface Area: 20 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 36.1±5.0 dyne/cm
Molar Volume: 401.7±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) =  10.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.76E-010  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  1.547e-005
       log Kow used: 10.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00021617 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.40E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.288E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.29  (KowWin est)
  Log Kaw used:  -1.745  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.035
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5307
   Biowin2 (Non-Linear Model)     :   0.0351
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2572  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2428  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0227
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9997
 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):  1.37E-006 Pa (1.03E-008 mm Hg)
  Log Koa (Koawin est  ): 12.035
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18 
       Octanol/air (Koa) model:  0.266 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.955 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.0556 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.995 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    90.115990 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.312 Min
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.453E+006
      Log Koc:  6.390 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 10.29 (estimated)

 Volatilization from Water:
    Henry LC:  0.00044 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.718  hours
    Half-Life from Model Lake :      219.7  hours   (9.155 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00404         0.265        1000       
   Water     1.9             900          1000       
   Soil      28.1            1.8e+003     1000       
   Sediment  70              8.1e+003     0          
     Persistence Time: 3.11e+003 hr




                    

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