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ChemSpider 2D Image | ezetimibe | C24H21F2NO3

ezetimibe

  • Molecular FormulaC24H21F2NO3
  • Average mass409.425 Da
  • Monoisotopic mass409.148956 Da
  • ChemSpider ID132493
  • defined stereocentres - 3 of 3 defined stereocentres


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

(3R,4S)-1-(4-Fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-2-azetidinone [ACD/IUPAC Name]
(3R,4S)-1-(4-Fluorophényl)-3-[(3S)-3-(4-fluorophényl)-3-hydroxypropyl]-4-(4-hydroxyphényl)-2-azétidinone [French] [ACD/IUPAC Name]
(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one
(3R,4S)-1-(4-fluorophényl)-3-[(3S)-3-(4-fluorophényl)-3-hydroxypropyl]-4-(4-hydroxyphényl)azétidin-2-one
(3R,4S)-1-(4-Fluorphenyl)-3-[(3S)-3-(4-fluorphenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-2-azetidinon [German] [ACD/IUPAC Name]
(3R,4S)-1-(4-Fluorphenyl)-3-[(3S)-3-(4-fluorphenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-on
2-Azetidinone, 1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-, (3R,4S)- [ACD/Index Name]
ezetimiba [Spanish] [INN]
ézétimibe [French] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

D01966 [DBID]
LS-181801 [DBID]
MK-0653 [DBID]
SCH 58235 [DBID]
SCH-58235 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 654.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.3±3.0 kJ/mol
Flash Point: 349.9±31.5 °C
Index of Refraction: 1.624
Molar Refractivity: 108.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.26
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 366.41
ACD/KOC (pH 5.5): 2381.67
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 364.57
ACD/KOC (pH 7.4): 2369.71
Polar Surface Area: 61 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 54.8±3.0 dyne/cm
Molar Volume: 306.8±3.0 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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-014  (Modified Grain method)
    Subcooled liquid VP: 3.07E-012 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):  4.406
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.803 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 :   4.41E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.797E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -15.744  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.684
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5827
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6426  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6585  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0712
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5059
 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):  4.09E-010 Pa (3.07E-012 mm Hg)
  Log Koa (Koawin est  ): 19.684
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.33E+003 
       Octanol/air (Koa) model:  1.19E+007 
   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 =  71.0626 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.806 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    :  1.168E+005
      Log Koc:  5.067 

 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 = 1.683 (BCF = 48.16)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  4.41E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.686E+014  hours   (1.119E+013 days)
    Half-Life from Model Lake : 2.931E+015  hours   (1.221E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       3.44e-006       3.61         1000       
   Water     4.11            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  1.5             3.89e+004    0          
     Persistence Time: 8.06e+003 hr




                    

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