ChemSpider 2D Image | (3S,5Z,7E)-4,4-Difluoro-9,10-secocholesta-5,7,10-trien-3-ol | C27H42F2O

(3S,5Z,7E)-4,4-Difluoro-9,10-secocholesta-5,7,10-trien-3-ol

  • Molecular FormulaC27H42F2O
  • Average mass420.619 Da
  • Monoisotopic mass420.320374 Da
  • ChemSpider ID7826320
  • 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

(3S,5Z,7E)-4,4-Difluor-9,10-secocholesta-5,7,10-trien-3-ol [German] [ACD/IUPAC Name]
(3S,5Z,7E)-4,4-Difluoro-9,10-secocholesta-5,7,10-trien-3-ol [ACD/IUPAC Name]
(3S,5Z,7E)-4,4-Difluoro-9,10-sécocholesta-5,7,10-trién-3-ol [French] [ACD/IUPAC Name]
Cyclohexanol, 3-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-2,2-difluoro-4-methylene-, (1S,3Z)- [ACD/Index Name]
(5Z)-4,4-difluorovitamin D3 / (5Z)-4,4-difluorocholecalciferol
(5Z,7E)-(3S)-4,4-difluoro-9,10-seco-5,7,10(19)-cholestatrien-3-ol

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

LMST03020135 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 492.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 87.4±6.0 kJ/mol
Flash Point: 251.5±28.7 °C
Index of Refraction: 1.509
Molar Refractivity: 121.5±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 9.35
ACD/LogD (pH 5.5): 7.93
ACD/BCF (pH 5.5): 629659.31
ACD/KOC (pH 5.5): 492686.53
ACD/LogD (pH 7.4): 7.93
ACD/BCF (pH 7.4): 629653.81
ACD/KOC (pH 7.4): 492682.19
Polar Surface Area: 20 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 35.5±5.0 dyne/cm
Molar Volume: 407.2±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) =  10.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.31E-010  (Modified Grain method)
    Subcooled liquid VP: 1.47E-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):  2.071e-005
       log Kow used: 10.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3598e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.10E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.419E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.01  (KowWin est)
  Log Kaw used:  -1.429  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.439
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3382
   Biowin2 (Non-Linear Model)     :   0.0050
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0054  (months      )
   Biowin4 (Primary Survey Model) :   3.0634  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0406
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2875
 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):  1.96E-006 Pa (1.47E-008 mm Hg)
  Log Koa (Koawin est  ): 11.439
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53 
       Octanol/air (Koa) model:  0.0675 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.844 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 219.6592 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.584 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.658750 E-17 cm3/molecule-sec
      Half-Life =     0.091 Days (at 7E11 mol/cm3)
      Half-Life =      2.173 Hrs
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.845E+006
      Log Koc:  6.585 

 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 = 0.682 (BCF = 4.803)
       log Kow used: 10.01 (estimated)

 Volatilization from Water:
    Henry LC:  0.00091 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.412  hours
    Half-Life from Model Lake :      209.2  hours   (8.717 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       0.00742         0.76         1000       
   Water     1.38            1.44e+003    1000       
   Soil      30.1            2.88e+003    1000       
   Sediment  68.5            1.3e+004     0          
     Persistence Time: 4.72e+003 hr




                    

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