Found 16 results

Search term: MF = 'C_{27}H_{42}F_{2}O_{3}'
ChemSpider 2D Image | (1alpha,3beta,9xi,14xi,17alpha,20S)-24,24-Difluorocholesta-5,7-diene-1,3,25-triol | C27H42F2O3

(1α,3β,9ξ,14ξ,17α,20S)-24,24-Difluorocholesta-5,7-diene-1,3,25-triol

  • Molecular FormulaC27H42F2O3
  • Average mass452.617 Da
  • Monoisotopic mass452.310211 Da
  • ChemSpider ID8131139

  • defined stereocentres - 5 of 8 defined stereocentres

More details:

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

(1α,3β,9ξ,14ξ,17α,20S)-24,24-Difluorcholesta-5,7-dien-1,3,25-triol [German] [ACD/IUPAC Name]
(1α,3β,9ξ,14ξ,17α,20S)-24,24-Difluorocholesta-5,7-diene-1,3,25-triol [ACD/IUPAC Name]
(1α,3β,9ξ,14ξ,17α,20S)-24,24-Difluorocholesta-5,7-diène-1,3,25-triol [French] [ACD/IUPAC Name]
Cholesta-5,7-diene-1,3,25-triol, 24,24-difluoro-, (1α,3β,9ξ,14ξ,17α,20S)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 578.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 99.4±6.0 kJ/mol
Flash Point: 303.5±30.1 °C
Index of Refraction: 1.545
Molar Refractivity: 123.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.41
ACD/LogD (pH 5.5): 5.35
ACD/BCF (pH 5.5): 6896.73
ACD/KOC (pH 5.5): 19466.68
ACD/LogD (pH 7.4): 5.35
ACD/BCF (pH 7.4): 6896.73
ACD/KOC (pH 7.4): 19466.68
Polar Surface Area: 61 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 44.2±5.0 dyne/cm
Molar Volume: 389.2±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) =  6.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.52E-013  (Modified Grain method)
    Subcooled liquid VP: 3.2E-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):  0.004081
       log Kow used: 6.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.76048 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.48E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.137E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.49  (KowWin est)
  Log Kaw used:  -4.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.005
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1138
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6704  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8398  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2362
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4169
 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):  4.27E-009 Pa (3.2E-011 mm Hg)
  Log Koa (Koawin est  ): 11.005
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  703 
       Octanol/air (Koa) model:  0.0248 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.665 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 301.1899 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.569 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   222.446243 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      7.419 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    :  2.564E+005
      Log Koc:  5.409 

 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 = 4.300 (BCF = 1.997e+004)
       log Kow used: 6.49 (estimated)

 Volatilization from Water:
    Henry LC:  7.48E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1667  hours   (69.48 days)
    Half-Life from Model Lake : 1.837E+004  hours   (765.4 days)

 Removal In Wastewater Treatment:
    Total removal:              93.42  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.64  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       0.000522        0.108        1000       
   Water     1.06            4.32e+003    1000       
   Soil      42.1            8.64e+003    1000       
   Sediment  56.8            3.89e+004    0          
     Persistence Time: 9.89e+003 hr

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