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Search term: 141750-63-2 (Found by approved synonym)
ChemSpider 2D Image | Pitavastatin Lactone | C25H22FNO3

Pitavastatin Lactone

  • Molecular FormulaC25H22FNO3
  • Average mass403.445 Da
  • Monoisotopic mass403.158386 Da
  • ChemSpider ID7977056

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4R,6S)-6-((E)-2-(2-Cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl)vinyl)-4-hydroxytetrahydro-2H-pyran-2-one
(4R,6S)-6-{(E)-2-[2-Cyclopropyl-4-(4-fluorophényl)-3-quinoléinyl]vinyl}-4-hydroxytétrahydro-2H-pyran-2-one [French] [ACD/IUPAC Name]
(4R,6S)-6-{(E)-2-[2-Cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]vinyl}-4-hydroxytetrahydro-2H-pyran-2-one [ACD/IUPAC Name]
(4R,6S)-6-{(E)-2-[2-Cyclopropyl-4-(4-fluorphenyl)-3-chinolinyl]vinyl}-4-hydroxytetrahydro-2H-pyran-2-on [German] [ACD/IUPAC Name]
141750-63-2 [RN]
2H-Pyran-2-one, 6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]ethenyl]tetrahydro-4-hydroxy-, (4R,6S)- [ACD/Index Name]
Pitavastatin Lactone
(4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolyl]vinyl]-4-hydroxy-2-tetrahydropyranone
(4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolyl]vinyl]-4-hydroxy-tetrahydropyran-2-one
(4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
More...

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

ULK88EV7VQ [DBID]
UNII:ULK88EV7VQ [DBID]
UNII-ULK88EV7VQ [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 616.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 96.2±3.0 kJ/mol
    Flash Point: 326.9±31.5 °C
    Index of Refraction: 1.721
    Molar Refractivity: 116.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.44
    ACD/LogD (pH 5.5): 3.66
    ACD/BCF (pH 5.5): 346.01
    ACD/KOC (pH 5.5): 2213.61
    ACD/LogD (pH 7.4): 3.71
    ACD/BCF (pH 7.4): 386.92
    ACD/KOC (pH 7.4): 2475.35
    Polar Surface Area: 59 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 69.1±3.0 dyne/cm
    Molar Volume: 293.9±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.2E-016  (Modified Grain method)
    Subcooled liquid VP: 2.95E-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):  0.4135
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3826 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.88E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.181E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -12.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.439
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1331
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1260  (months      )
   Biowin4 (Primary Survey Model) :   3.5690  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2063
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2523
 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):  3.93E-011 Pa (2.95E-013 mm Hg)
  Log Koa (Koawin est  ): 17.439
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.63E+004 
       Octanol/air (Koa) model:  6.75E+004 
   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 =  90.8006 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  98.4006 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.414 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.304 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  3.531E+005
      Log Koc:  5.548 

 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 = 2.770 (BCF = 588.3)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.083E+011  hours   (1.701E+010 days)
    Half-Life from Model Lake : 4.455E+012  hours   (1.856E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       0.0243          1.66         1000       
   Water     10              1.44e+003    1000       
   Soil      79.8            2.88e+003    1000       
   Sediment  10.1            1.3e+004     0          
     Persistence Time: 2.21e+003 hr

    Click to predict properties on the Chemicalize site


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