ChemSpider 2D Image | Pitavastatin Ethyl Ester | C27H28FNO4

Pitavastatin Ethyl Ester

  • Molecular FormulaC27H28FNO4
  • Average mass449.514 Da
  • Monoisotopic mass449.200226 Da
  • ChemSpider ID8000710

  • 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

(3R,5S)-Ethyl 7-(2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl)-3,5-dihydroxyhept-6-enoate
(3R,5S,6E)-7-[2-Cyclopropyl-4-(4-fluorophényl)-3-quinoléinyl]-3,5-dihydroxy-6-hepténoate d'éthyle [French] [ACD/IUPAC Name]
167073-19-0 [RN]
172336-32-2 [RN]
6-Heptenoic acid, 7-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-3,5-dihydroxy-, ethyl ester, (3R,5S,6E)- [ACD/Index Name]
Ethyl (3R,5S,6E)-7-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-3,5-dihydroxy-6-heptenoate [ACD/IUPAC Name]
Ethyl (3R,5S,6E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate
Ethyl-(3R,5S,6E)-7-[2-cyclopropyl-4-(4-fluorphenyl)-3-chinolinyl]-3,5-dihydroxy-6-heptenoat [German] [ACD/IUPAC Name]
Pitavastatin Ethyl Ester
(E)-Ethyl 7-(2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl)-3,5-dihydroxyhept-6-enoate
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 670.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 103.5±3.0 kJ/mol
    Flash Point: 359.3±31.5 °C
    Index of Refraction: 1.639
    Molar Refractivity: 127.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.57
    ACD/LogD (pH 5.5): 4.25
    ACD/BCF (pH 5.5): 967.18
    ACD/KOC (pH 5.5): 4591.46
    ACD/LogD (pH 7.4): 4.31
    ACD/BCF (pH 7.4): 1105.07
    ACD/KOC (pH 7.4): 5246.06
    Polar Surface Area: 80 Å2
    Polarizability: 50.4±0.5 10-24cm3
    Surface Tension: 55.9±3.0 dyne/cm
    Molar Volume: 353.5±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) =  5.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-016  (Modified Grain method)
    Subcooled liquid VP: 5.3E-014 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):  0.02477
       log Kow used: 5.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3618 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.20E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.725E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.60  (KowWin est)
  Log Kaw used:  -13.765  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.365
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2699
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1841  (months      )
   Biowin4 (Primary Survey Model) :   3.6320  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2133
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2917
 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):  7.07E-012 Pa (5.3E-014 mm Hg)
  Log Koa (Koawin est  ): 19.365
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.25E+005 
       Octanol/air (Koa) model:  5.69E+006 
   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 =  97.1361 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 104.7361 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.321 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.225 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    :  5.758E+004
      Log Koc:  4.760 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.020E-001  L/mol-sec
  Kb Half-Life at pH 8:      78.647  days   
  Kb Half-Life at pH 7:       2.153  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.962 (BCF = 916.1)
       log Kow used: 5.60 (estimated)

 Volatilization from Water:
    Henry LC:  4.2E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.956E+012  hours   (1.231E+011 days)
    Half-Life from Model Lake : 3.224E+013  hours   (1.343E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              89.42  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.67  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       0.014           1.6          1000       
   Water     4.34            1.44e+003    1000       
   Soil      50.9            2.88e+003    1000       
   Sediment  44.8            1.3e+004     0          
     Persistence Time: 3.55e+003 hr

    Click to predict properties on the Chemicalize site


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