ChemSpider 2D Image | Vernakalant | C20H31NO4

Vernakalant

  • Molecular FormulaC20H31NO4
  • Average mass349.464 Da
  • Monoisotopic mass349.225311 Da
  • ChemSpider ID8105680
  • defined stereocentres - 3 of 3 defined stereocentres


More details:



Featured data source



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

(3R)-1-{(1R,2R)-2-[2-(3,4-Dimethoxyphenyl)ethoxy]cyclohexyl}-3-pyrrolidinol [German] [ACD/IUPAC Name]
(3R)-1-{(1R,2R)-2-[2-(3,4-Dimethoxyphenyl)ethoxy]cyclohexyl}-3-pyrrolidinol [ACD/IUPAC Name]
(3R)-1-{(1R,2R)-2-[2-(3,4-Diméthoxyphényl)éthoxy]cyclohexyl}-3-pyrrolidinol [French] [ACD/IUPAC Name]
(3R)-1-{(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl}pyrrolidin-3-ol
3-Pyrrolidinol, 1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]-, (3R)- [ACD/Index Name]
794466-70-9 [RN]
9G468C8B13
Brinavess
Kynapid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

RSD1235 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Membrane Tranporter/Ion Channel MedChem Express HY-14182
      Membrane Tranporter/Ion Channel; MedChem Express HY-14182
      Potassiun Channel MedChem Express HY-14182
      Vernakalant(RSD-1235) is an investigational mixed ion channel blocker that can terminate acute atrial fibrillation (AF) in humans at 2 to 5 mg/kg and may be more atrial-selective than available agents ; in treatment of antiarrhythmic. MedChem Express
      Vernakalant(RSD-1235) is an investigational mixed ion channel blocker that can terminate acute atrial fibrillation (AF) in humans at 2 to 5 mg/kg and may be more atrial-selective than available agents; in treatment of antiarrhythmic.; IC50 value:; Target: MedChem Express HY-14182
      Vernakalant(RSD-1235) is an investigational mixed ion channel blocker that can terminate acute atrial fibrillation (AF) in humans at 2 to 5 mg/kg and may be more atrial-selective than available agents; in treatment of antiarrhythmic.;IC50 value:;Target: MedChem Express HY-14182

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

Density: 1.1±0.1 g/cm3
Boiling Point: 479.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.3±3.0 kJ/mol
Flash Point: 243.5±28.7 °C
Index of Refraction: 1.557
Molar Refractivity: 98.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.40
ACD/LogD (pH 5.5): -0.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.18
ACD/BCF (pH 7.4): 1.99
ACD/KOC (pH 7.4): 20.59
Polar Surface Area: 51 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 47.5±5.0 dyne/cm
Molar Volume: 304.8±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-010  (Modified Grain method)
    Subcooled liquid VP: 9.03E-009 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):  350.6
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1460.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.28E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.043E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -12.470  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.110
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5058
   Biowin2 (Non-Linear Model)     :   0.1955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1323  (months      )
   Biowin4 (Primary Survey Model) :   3.2610  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3353
   Biowin6 (MITI Non-Linear Model):   0.0527
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2702
 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):  1.2E-006 Pa (9.03E-009 mm Hg)
  Log Koa (Koawin est  ): 15.110
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.49 
       Octanol/air (Koa) model:  316 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 196.3030 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.654 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  94.16
      Log Koc:  1.974 

 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 = 1.336 (BCF = 21.69)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  8.28E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.322E+011  hours   (5.508E+009 days)
    Half-Life from Model Lake : 1.442E+012  hours   (6.008E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       5.47e-006       1.31         1000       
   Water     13.2            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  0.149           1.3e+004     0          
     Persistence Time: 2.48e+003 hr




                    

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