ChemSpider 2D Image | Glenvastatin | C27H26FNO3

Glenvastatin

  • Molecular FormulaC27H26FNO3
  • Average mass431.499 Da
  • Monoisotopic mass431.189667 Da
  • ChemSpider ID4445242

  • 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-(4-(p-Fluorophenyl)-2-isopropyl-6-phenyl-3-pyridyl)vinyl)tetrahydro-4-hydroxy-2H-pyran-2-one
(4R,6S)-6-{(E)-2-[4-(4-Fluorophenyl)-2-isopropyl-6-phenyl-3-pyridinyl]vinyl}-4-hydroxytetrahydro-2H-pyran-2-one [ACD/IUPAC Name]
(4R,6S)-6-{(E)-2-[4-(4-Fluorophényl)-2-isopropyl-6-phényl-3-pyridinyl]vinyl}-4-hydroxytétrahydro-2H-pyran-2-one [French] [ACD/IUPAC Name]
(4R,6S)-6-{(E)-2-[4-(4-Fluorophenyl)-2-isopropyl-6-phenylpyridin-3-yl]vinyl}-4-hydroxytetrahydro-2H-pyran-2-one
(4R,6S)-6-{(E)-2-[4-(4-Fluorphenyl)-2-isopropyl-6-phenyl-3-pyridinyl]vinyl}-4-hydroxytetrahydro-2H-pyran-2-on [German] [ACD/IUPAC Name]
(4R,6S)-6-{(E)-2-[4-(p-Fluorophenyl)-2-isopropyl-6-phenylpyridin-3-yl]vinyl}-4-hydroxytetrahydro-2H-pyran-2-one
122254-45-9 [RN]
2H-Pyran-2-one, 6-((1E)-2-(4-(4-fluorophenyl)-2-(1-methylethyl)-6-phenyl-3-pyridinyl)ethenyl)tetrahydro-4-hydroxy-, (4R,6S)-
2H-Pyran-2-one, 6-[(E)-2-[4-(4-fluorophenyl)-2-(1-methylethyl)-6-phenyl-3-pyridinyl]ethenyl]tetrahydro-4-hydroxy-, (4R,6S)- [ACD/Index Name]
Glenvastatin [INN]
More...

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

7199 [DBID]
C11699 [DBID]
HR 780 [DBID]

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

Density: 1.2±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: 1.640
Molar Refractivity: 125.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.81
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 927.47
ACD/KOC (pH 5.5): 4489.92
ACD/LogD (pH 7.4): 4.27
ACD/BCF (pH 7.4): 1031.94
ACD/KOC (pH 7.4): 4995.71
Polar Surface Area: 59 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 54.7±3.0 dyne/cm
Molar Volume: 347.2±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) =  5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-016  (Modified Grain method)
    Subcooled liquid VP: 7.78E-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):  0.09589
       log Kow used: 5.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.56707 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.13E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.125E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (KowWin est)
  Log Kaw used:  -12.678  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0932
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8718  (months      )
   Biowin4 (Primary Survey Model) :   3.5147  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0671
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4970
 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):  1.04E-011 Pa (7.78E-014 mm Hg)
  Log Koa (Koawin est  ): 17.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.89E+005 
       Octanol/air (Koa) model:  1.28E+005 
   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 =  81.6416 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  89.2416 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.572 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.438 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    :  9.651E+005
      Log Koc:  5.985 

 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 = 3.184 (BCF = 1528)
       log Kow used: 5.04 (estimated)

 Volatilization from Water:
    Henry LC:  5.13E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.371E+011  hours   (9.878E+009 days)
    Half-Life from Model Lake : 2.586E+012  hours   (1.078E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              78.93  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.25  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       0.0308          1.77         1000       
   Water     8.24            1.44e+003    1000       
   Soil      64.3            2.88e+003    1000       
   Sediment  27.4            1.3e+004     0          
     Persistence Time: 2.38e+003 hr

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