ChemSpider 2D Image | tenivastatin | C25H40O6

tenivastatin

  • Molecular FormulaC25H40O6
  • Average mass436.582 Da
  • Monoisotopic mass436.282501 Da
  • ChemSpider ID58263

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
(3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutyryloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
(3R,5R)-7-{(1S,2S,6R,8S,8aR)-8-[(2,2-Dimethylbutanoyl)oxy]-2,6-dimethyl-1,2,6,7,8,8a-hexahydro-1-naphthalenyl}-3,5-dihydroxyheptanoic acid [ACD/IUPAC Name]
(3R,5R)-7-{(1S,2S,6R,8S,8aR)-8-[(2,2-Dimethylbutanoyl)oxy]-2,6-dimethyl-1,2,6,7,8,8a-hexahydro-1-naphthalinyl}-3,5-dihydroxyheptansäure [German] [ACD/IUPAC Name]
(3R,5R)-7-{(1S,2S,6R,8S,8aR)-8-[(2,2-Dimethylbutanoyl)oxy]-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl}-3,5-dihydroxyheptanoic acid
(bR,dR,1S,2S,6R,8S,8aR)-8-(2,2-Dimethyl-1-oxobutoxy)-1,2,6,7,8,8a-hexahydro-b,d-dihydroxy-2,6-dimethyl-1-naphthaleneheptanoic acid
121009-77-6 [RN]
1-Naphthaleneheptanoic acid, 8-(2,2-dimethyl-1-oxobutoxy)-1,2,6,7,8,8a-hexahydro-β,δ-dihydroxy-2,6-dimethyl-, (βR,δR,1S,2S,6R,8S,8aR)- [ACD/Index Name]
Acide (3R,5R)-7-{(1S,2S,6R,8S,8aR)-8-[(2,2-diméthylbutanoyl)oxy]-2,6-diméthyl-1,2,6,7,8,8a-hexahydro-1-naphtalényl}-3,5-dihydroxyheptanoïque [French] [ACD/IUPAC Name]
Simvastatin Acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8120 [DBID]
9L6M5TH46B [DBID]
L 654969 [DBID]
L-654969 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 607.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.9 mmHg at 25°C
    Enthalpy of Vaporization: 103.5±6.0 kJ/mol
    Flash Point: 198.2±25.0 °C
    Index of Refraction: 1.536
    Molar Refractivity: 119.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 4.05
    ACD/LogD (pH 5.5): 2.98
    ACD/BCF (pH 5.5): 52.58
    ACD/KOC (pH 5.5): 251.69
    ACD/LogD (pH 7.4): 1.21
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.23
    Polar Surface Area: 104 Å2
    Polarizability: 47.5±0.5 10-24cm3
    Surface Tension: 47.5±5.0 dyne/cm
    Molar Volume: 383.9±5.0 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) =  5.51
    Log Kow (Exper. database match) =  4.47
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-014  (Modified Grain method)
    Subcooled liquid VP: 2.46E-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):  0.6844
       log Kow used: 4.47 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0946 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.68E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.192E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (exp database)
  Log Kaw used:  -11.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.873
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9201
   Biowin2 (Non-Linear Model)     :   0.8853
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8470  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9378  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5764
   Biowin6 (MITI Non-Linear Model):   0.0855
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3831
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.28E-010 Pa (2.46E-012 mm Hg)
  Log Koa (Koawin est  ): 15.873
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.15E+003 
       Octanol/air (Koa) model:  1.83E+003 
   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 = 235.8578 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.544 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   100.000000 E-17 cm3/molecule-sec
      Half-Life =     0.011 Days (at 7E11 mol/cm3)
      Half-Life =     16.502 Min
   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    :  159.4
      Log Koc:  2.202 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.243E-005  L/mol-sec
  Kb Half-Life at pH 8:     979.021  years  
  Kb Half-Life at pH 7:    9790.211  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.47 (expkow database)

 Volatilization from Water:
    Henry LC:  9.68E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.264E+010  hours   (5.266E+008 days)
    Half-Life from Model Lake : 1.379E+011  hours   (5.745E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       0.0204          0.22         1000       
   Water     22              360          1000       
   Soil      70              720          1000       
   Sediment  7.89            3.24e+003    0          
     Persistence Time: 504 hr

    Click to predict properties on the Chemicalize site


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