ChemSpider 2D Image | dalvastatin | C24H31FO3

dalvastatin

  • Molecular FormulaC24H31FO3
  • Average mass386.500 Da
  • Monoisotopic mass386.225708 Da
  • ChemSpider ID4940685
  • 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

(4S,6R)-6-{(E)-2-[2-(4-Fluor-3-methylphenyl)-4,4,6,6-tetramethyl-1-cyclohexen-1-yl]vinyl}-4-hydroxytetrahydro-2H-pyran-2-on [German] [ACD/IUPAC Name]
(4S,6R)-6-{(E)-2-[2-(4-Fluoro-3-methylphenyl)-4,4,6,6-tetramethyl-1-cyclohexen-1-yl]vinyl}-4-hydroxytetrahydro-2H-pyran-2-one [ACD/IUPAC Name]
(4S,6R)-6-{(E)-2-[2-(4-Fluoro-3-méthylphényl)-4,4,6,6-tétraméthyl-1-cyclohexén-1-yl]vinyl}-4-hydroxytétrahydro-2H-pyran-2-one [French] [ACD/IUPAC Name]
2H-Pyran-2-one, 6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4,4,6,6-tetramethyl-1-cyclohexen-1-yl]ethenyl]tetrahydro-4-hydroxy-, (4S,6R)- [ACD/Index Name]
dalvastatin [USAN]
(±)-(4R*,6S*)-6-((E)-2-(2-(4-Fluoro-m-tolyl)-4,4,6,6-tetramethyl-1-cyclohexen-1-yl)vinyl)tetrahydro-4-hydroxy-2H-pyran-2-one
(4R,6S)-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4,4,6,6-tetramethyl-1-cyclohexenyl]ethenyl]-4-hydroxyoxan-2-one
(4R,6S)-6-[(E)-2-[2-(4-fluoro-3-methyl-phenyl)-4,4,6,6-tetramethyl-1-cyclohexenyl]ethenyl]-4-hydroxy-oxan-2-one
(4R,6S)-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4,4,6,6-tetramethyl-1-cyclohexenyl]vinyl]-4-hydroxy-2-tetrahydropyranone
(4R,6S)-6-[(E)-2-[2-(4-fluoro-3-methyl-phenyl)-4,4,6,6-tetramethyl-1-cyclohexenyl]vinyl]-4-hydroxy-tetrahydropyran-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

RG 12561 [DBID]
RG-12561 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 520.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.6±3.0 kJ/mol
Flash Point: 268.7±30.1 °C
Index of Refraction: 1.593
Molar Refractivity: 112.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.43
ACD/LogD (pH 5.5): 4.79
ACD/BCF (pH 5.5): 2554.60
ACD/KOC (pH 5.5): 9562.19
ACD/LogD (pH 7.4): 4.79
ACD/BCF (pH 7.4): 2554.59
ACD/KOC (pH 7.4): 9562.18
Polar Surface Area: 47 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 331.8±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) =  6.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.09E-012  (Modified Grain method)
    Subcooled liquid VP: 2.52E-010 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):  0.05307
       log Kow used: 6.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2043 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.961E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.27  (KowWin est)
  Log Kaw used:  -6.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.208
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2267
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7392  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2866  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4037
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0523
 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):  3.36E-008 Pa (2.52E-010 mm Hg)
  Log Koa (Koawin est  ): 13.208
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  89.3 
       Octanol/air (Koa) model:  3.96 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 163.6216 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 170.0816 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.784 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.755 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.218750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.934 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.860 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    :  2.967E+004
      Log Koc:  4.472 

 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 = 4.128 (BCF = 1.342e+004)
       log Kow used: 6.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.82E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.082E+005  hours   (1.701E+004 days)
    Half-Life from Model Lake : 4.453E+006  hours   (1.855E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.24  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       0.00412         0.866        1000       
   Water     1.23            4.32e+003    1000       
   Soil      44.5            8.64e+003    1000       
   Sediment  54.3            3.89e+004    0          
     Persistence Time: 9.63e+003 hr




                    

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