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ChemSpider 2D Image | 5-hydroxyflecainide | C15H19F3N2O3

5-hydroxyflecainide

  • Molecular FormulaC15H19F3N2O3
  • Average mass332.318 Da
  • Monoisotopic mass332.134766 Da
  • ChemSpider ID118388

More details:

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

5-hydroxyflecainide
5-Hydroxy-N-(2-piperidinylmethyl)-2-(2,2,2-trifluorethoxy)benzamid [German] [ACD/IUPAC Name]
5-Hydroxy-N-(2-piperidinylmethyl)-2-(2,2,2-trifluoroethoxy)benzamide [ACD/IUPAC Name]
5-Hydroxy-N-(2-pipéridinylméthyl)-2-(2,2,2-trifluoroéthoxy)benzamide [French] [ACD/IUPAC Name]
5-hydroxy-n-(piperidin-2-ylmethyl)-2-(2,2,2-trifluoroethoxy)benzamide
Benzamide, 5-hydroxy-N-(2-piperidinylmethyl)-2-(2,2,2-trifluoroethoxy)- [ACD/Index Name]
83526-33-4 [RN]
Flecainide Meta-O-dealkylated
meta-O-Dealkylated flecainide
META-ORTHO-DESTRIFLUOROETHYL FLECAINIDE
More...

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

S 24623 [DBID]
S-24623 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 453.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 74.0±3.0 kJ/mol
Flash Point: 227.8±28.7 °C
Index of Refraction: 1.503
Molar Refractivity: 77.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.81
ACD/LogD (pH 5.5): -1.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.97
Polar Surface Area: 71 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 263.6±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.65E-010  (Modified Grain method)
    Subcooled liquid VP: 4.03E-008 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):  227.1
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10576 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.68E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.280E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -14.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.883
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6806
   Biowin2 (Non-Linear Model)     :   0.3961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9203  (months      )
   Biowin4 (Primary Survey Model) :   3.4594  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4098
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0293
 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):  5.37E-006 Pa (4.03E-008 mm Hg)
  Log Koa (Koawin est  ): 16.883
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.558 
       Octanol/air (Koa) model:  1.87E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.953 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.9688 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.105 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.501E+004
      Log Koc:  4.176 

 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 = 1.213 (BCF = 16.34)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  9.68E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.103E+013  hours   (4.594E+011 days)
    Half-Life from Model Lake : 1.203E+014  hours   (5.012E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       1.66e-008       4.21         1000       
   Water     14.9            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  0.123           1.3e+004     0          
     Persistence Time: 2.35e+003 hr

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