ChemSpider 2D Image | (3R)-7-(4-Chlorophenyl)-2-(4-fluorophenyl)-7-hydroxy-3-(4-hydroxyphenyl)-2-azaspiro[3.5]nonan-1-one | C26H23ClFNO3

(3R)-7-(4-Chlorophenyl)-2-(4-fluorophenyl)-7-hydroxy-3-(4-hydroxyphenyl)-2-azaspiro[3.5]nonan-1-one

  • Molecular FormulaC26H23ClFNO3
  • Average mass451.917 Da
  • Monoisotopic mass451.135040 Da
  • ChemSpider ID8131108

  • defined stereocentres - 1 of 3 defined stereocentres

More details:

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

(3R)-7-(4-Chlorophenyl)-2-(4-fluorophenyl)-7-hydroxy-3-(4-hydroxyphenyl)-2-azaspiro[3.5]nonan-1-one [ACD/IUPAC Name]
(3R)-7-(4-Chlorophényl)-2-(4-fluorophényl)-7-hydroxy-3-(4-hydroxyphényl)-2-azaspiro[3.5]nonan-1-one [French] [ACD/IUPAC Name]
(3R)-7-(4-Chlorphenyl)-2-(4-fluorphenyl)-7-hydroxy-3-(4-hydroxyphenyl)-2-azaspiro[3.5]nonan-1-on [German] [ACD/IUPAC Name]
2-Azaspiro[3.5]nonan-1-one, 7-(4-chlorophenyl)-2-(4-fluorophenyl)-7-hydroxy-3-(4-hydroxyphenyl)-, (3R)- [ACD/Index Name]
(1R)-7-(4-Chlorophenyl)-2-(4-fluorophenyl)-7-hydroxy-1-(4-hydroxyphenyl)-2-azaspiro[3.5]nonan-3-one
194423-53-5 [RN]
EZETIMIBE ANALOGUE
Sch 58053

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

Density: 1.4±0.1 g/cm3
Boiling Point: 708.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.7±3.0 kJ/mol
Flash Point: 382.0±32.9 °C
Index of Refraction: 1.691
Molar Refractivity: 121.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 4.55
ACD/BCF (pH 5.5): 1674.81
ACD/KOC (pH 5.5): 7068.13
ACD/LogD (pH 7.4): 4.54
ACD/BCF (pH 7.4): 1666.19
ACD/KOC (pH 7.4): 7031.73
Polar Surface Area: 61 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 68.6±5.0 dyne/cm
Molar Volume: 316.7±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) =  5.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.77E-016  (Modified Grain method)
    Subcooled liquid VP: 1.99E-013 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):  0.2088
       log Kow used: 5.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3932 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.643E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.18  (KowWin est)
  Log Kaw used:  -16.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.232
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5019
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1649  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9821  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1149
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3139
 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):  2.65E-011 Pa (1.99E-013 mm Hg)
  Log Koa (Koawin est  ): 21.232
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E+005 
       Octanol/air (Koa) model:  4.19E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.5993 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.768 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.456E+005
      Log Koc:  5.539 

 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 = 3.286 (BCF = 1934)
       log Kow used: 5.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.736E+014  hours   (2.39E+013 days)
    Half-Life from Model Lake : 6.257E+015  hours   (2.607E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              82.65  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.94  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       2.33e-005       3.54         1000       
   Water     2.58            4.32e+003    1000       
   Soil      78.9            8.64e+003    1000       
   Sediment  18.6            3.89e+004    0          
     Persistence Time: 9.97e+003 hr

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