ChemSpider 2D Image | Lorcainide | C22H27ClN2O

Lorcainide

  • Molecular FormulaC22H27ClN2O
  • Average mass370.916 Da
  • Monoisotopic mass370.181183 Da
  • ChemSpider ID39116

More details:



Featured data source



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

4143
59729-31-6 [RN]
Benzeneacetamide, N-(4-chlorophenyl)-N-[1-(1-methylethyl)-4-piperidinyl]- [ACD/Index Name]
KGJ2T0N7IQ
Lorcainida [Spanish] [INN]
Lorcainide [INN] [Wiki]
Lorcainidum [Latin] [INN]
N-(4-chlorophenyl)-2-phenyl-N-[1-(propan-2-yl)piperidin-4-yl]acetamide
N-(4-Chlorophenyl)-N-(1-isopropyl-4-piperidinyl)-2-phenylacetamide [ACD/IUPAC Name]
N-(4-Chlorophényl)-N-(1-isopropyl-4-pipéridinyl)-2-phénylacétamide [French] [ACD/IUPAC Name]
More...

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

BRN 0497568 [DBID]
KBio2_002194 [DBID]
KBio2_004762 [DBID]
KBio2_007330 [DBID]
KBioSS_002194 [DBID]
NSC310411 [DBID]
Spectrum_001714 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2855 (estimated with error: 89) NIST Spectra mainlib_248790
      2815 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 0.60 m; Column type: Packed; Heat rate: 30 K/min; Start T: 100 C; End T: 310 C; End time: 5 min; Start time: 3 min; CAS no: 59729316; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Maurer, H.H., Identification of antiarrhythmic drugs and their metabolites in urine, Arch. Toxicol., 64(3), 1990, 218-230.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 503.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.2±3.0 kJ/mol
Flash Point: 258.0±30.1 °C
Index of Refraction: 1.595
Molar Refractivity: 108.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.90
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 3.37
ACD/KOC (pH 5.5): 11.76
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 62.73
ACD/KOC (pH 7.4): 218.85
Polar Surface Area: 24 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 47.7±3.0 dyne/cm
Molar Volume: 319.4±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) =  4.68
    Log Kow (Exper. database match) =  4.85
       Exper. Ref:  Mannhold,R et al. (1990)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E-010  (Modified Grain method)
    MP  (exp database):  263 deg C
    Subcooled liquid VP: 1.32E-007 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):  0.3335
       log Kow used: 4.85 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.4886 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.82E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.800E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (exp database)
  Log Kaw used:  -9.555  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.405
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5762
   Biowin2 (Non-Linear Model)     :   0.1932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8110  (months      )
   Biowin4 (Primary Survey Model) :   3.0010  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2836
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7370
 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):  1.76E-005 Pa (1.32E-007 mm Hg)
  Log Koa (Koawin est  ): 14.405
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.17 
       Octanol/air (Koa) model:  62.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.86 
       Mackay model           :  0.932 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.7751 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.989 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.896 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.611E+005
      Log Koc:  5.207 

 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 = 3.034 (BCF = 1083)
       log Kow used: 4.85 (expkow database)

 Volatilization from Water:
    Henry LC:  6.82E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.653E+008  hours   (6.889E+006 days)
    Half-Life from Model Lake : 1.804E+009  hours   (7.515E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       0.00147         1.98         1000       
   Water     6.81            1.44e+003    1000       
   Soil      78.3            2.88e+003    1000       
   Sediment  14.9            1.3e+004     0          
     Persistence Time: 3.27e+003 hr




                    

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