ChemSpider 2D Image | cyclandelate | C17H24O3

cyclandelate

  • Molecular FormulaC17H24O3
  • Average mass276.371 Da
  • Monoisotopic mass276.172546 Da
  • ChemSpider ID2790

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Featured data source



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

207-271-6 [EINECS]
3,3,5-Trimethylcyclohexanol a-Phenyl-a-hydroxyacetate
3,3,5-Trimethylcyclohexyl hydroxy(phenyl)acetate [ACD/IUPAC Name]
3,3,5-Trimethylcyclohexyl-hydroxy(phenyl)acetat [German] [ACD/IUPAC Name]
456-59-7 [RN]
a-Hydroxybenzeneacetic Acid 3,3,5-Trimethylcyclohexyl Ester
Benzeneacetic acid, α-hydroxy-, 3,3,5-trimethylcyclohexyl ester
Benzeneacetic acid, α-hydroxy-, 3,3,5-trimethylcyclohexyl ester [ACD/Index Name]
ciclandelato [Spanish] [INN]
cyclandelate [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UNII:4139O1OAY2 [DBID]
2216626 [DBID]
AIDS166744 [DBID]
AIDS-166744 [DBID]
BS 572 [DBID]
D00286 [DBID]
HSDB 3046 [DBID]
MFCD00056623 [DBID]
Pharmakon1600-01505082 [DBID]
ZINC00000189 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Target Organs:

      Lipid; Calcium Channel inhibitor TargetMol T0504
    • Bio Activity:

      ACAT;Calcium Channel TargetMol T0504
      Cyclandelate is a vasodilator used in the treatment of claudication, arteriosclerosis, and Raynaud's disease. MedChem Express http://www.medchemexpress.com/Lactulose.html, HY-B1170
      Cyclandelate is a vasodilator used in the treatment of claudication, arteriosclerosis, and Raynaud's disease. It is also used to treat nighttime leg cramps, and has been investigated for its effect against migraine. MedChem Express HY-B1170
      Membrane Transporter/Ion Channel TargetMol T0504
      Others MedChem Express HY-B1170
  • Gas Chromatography
    • Retention Index (Kovats):

      2078 (estimated with error: 89) NIST Spectra mainlib_247795, replib_246608, replib_246611
    • Retention Index (Normal Alkane):

      1903 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 456597; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
    • Retention Index (Linear):

      1890 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.8 m; Column type: Packed; Heat rate: 8 K/min; Start T: 130 C; End T: 290 C; End time: 8 min; Start time: 2 min; CAS no: 456597; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W., The use of retention indices and temperature-programmed gas chromatography in analytical toxicology, J. Chromatogr. Sci., 19, 1981, 219-226.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 380.1±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.3±3.0 kJ/mol
Flash Point: 150.1±15.1 °C
Index of Refraction: 1.533
Molar Refractivity: 79.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 4.29
ACD/BCF (pH 5.5): 1072.66
ACD/KOC (pH 5.5): 5138.11
ACD/LogD (pH 7.4): 4.29
ACD/BCF (pH 7.4): 1072.64
ACD/KOC (pH 7.4): 5138.02
Polar Surface Area: 47 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 41.9±5.0 dyne/cm
Molar Volume: 254.6±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.77E-007  (Modified Grain method)
    MP  (exp database):  56 deg C
    BP  (exp database):  193 @ 14 mm Hg deg C
    Subcooled liquid VP: 1.89E-006 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):  17.11
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  81.386 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.39E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.077E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -3.416  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.516
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8930
   Biowin2 (Non-Linear Model)     :   0.9873
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6985  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6588  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5790
   Biowin6 (MITI Non-Linear Model):   0.4423
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0607
 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):  0.000252 Pa (1.89E-006 mm Hg)
  Log Koa (Koawin est  ): 7.516
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0119 
       Octanol/air (Koa) model:  8.05E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.301 
       Mackay model           :  0.488 
       Octanol/air (Koa) model:  0.000644 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.2429 E-12 cm3/molecule-sec
      Half-Life =     0.556 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.670 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.394 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  600.3
      Log Koc:  2.778 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.179E-001  L/mol-sec
  Kb Half-Life at pH 8:      68.043  days   
  Kb Half-Life at pH 7:       1.863  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.808 (BCF = 64.22)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  9.39E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      105.4  hours   (4.39 days)
    Half-Life from Model Lake :       1289  hours   (53.7 days)

 Removal In Wastewater Treatment:
    Total removal:              35.10  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.41  percent
    Total to Air:                0.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.467           13.3         1000       
   Water     15.7            900          1000       
   Soil      79.1            1.8e+003     1000       
   Sediment  4.69            8.1e+003     0          
     Persistence Time: 1.14e+003 hr




                    

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