ChemSpider 2D Image | (1R,3S,5Z,7E)-24,24-Difluoro-9,10-secocholesta-5,7,10-triene-1,3,25-triol | C27H42F2O3

(1R,3S,5Z,7E)-24,24-Difluoro-9,10-secocholesta-5,7,10-triene-1,3,25-triol

  • Molecular FormulaC27H42F2O3
  • Average mass452.617 Da
  • Monoisotopic mass452.310211 Da
  • ChemSpider ID4943160
  • 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

(1R,3S,5Z,7E)-24,24-Difluor-9,10-secocholesta-5,7,10-trien-1,3,25-triol [German] [ACD/IUPAC Name]
(1R,3S,5Z,7E)-24,24-Difluoro-9,10-secocholesta-5,7,10-triene-1,3,25-triol [ACD/IUPAC Name]
(1R,3S,5Z,7E)-24,24-Difluoro-9,10-sécocholesta-5,7,10-triène-1,3,25-triol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-4,4-difluoro-5-hydroxy-1,5-dimethylhexyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-, (1S,3R,5Z)- [ACD/Index Name]
24,24-Difluoro-1,25-dihydroxyvitamin D3
24,24-Difluoro-1α,25-dihydroxyvitamin D3
72696-49-2 [RN]

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

CCRIS 5802 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 581.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 99.8±6.0 kJ/mol
Flash Point: 305.2±30.1 °C
Index of Refraction: 1.532
Molar Refractivity: 124.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.76
ACD/LogD (pH 5.5): 5.45
ACD/BCF (pH 5.5): 8212.53
ACD/KOC (pH 5.5): 22058.35
ACD/LogD (pH 7.4): 5.45
ACD/BCF (pH 7.4): 8212.52
ACD/KOC (pH 7.4): 22058.35
Polar Surface Area: 61 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 42.1±5.0 dyne/cm
Molar Volume: 402.1±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) =  8.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-013  (Modified Grain method)
    Subcooled liquid VP: 1.78E-011 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):  0.0001807
       log Kow used: 8.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.036887 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 :   1.22E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.834E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.08  (KowWin est)
  Log Kaw used:  -4.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.382
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2977
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8825  (months      )
   Biowin4 (Primary Survey Model) :   2.9933  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1879
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3096
 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):  2.37E-009 Pa (1.78E-011 mm Hg)
  Log Koa (Koawin est  ): 12.382
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E+003 
       Octanol/air (Koa) model:  0.592 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 302.0056 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.500 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   223.583740 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      7.381 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    :  2.708E+005
      Log Koc:  5.433 

 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 = 3.331 (BCF = 2145)
       log Kow used: 8.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1023  hours   (42.63 days)
    Half-Life from Model Lake : 1.134E+004  hours   (472.5 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0011          0.107        1000       
   Water     1.41            1.44e+003    1000       
   Soil      29.8            2.88e+003    1000       
   Sediment  68.8            1.3e+004     0          
     Persistence Time: 4.67e+003 hr




                    

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