ChemSpider 2D Image | Pilsicainide | C17H24N2O

Pilsicainide

  • Molecular FormulaC17H24N2O
  • Average mass272.385 Da
  • Monoisotopic mass272.188873 Da
  • ChemSpider ID4654

More details:



Featured data source



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

1H-Pyrrolizine-7a(5H)-acetamide, N-(2,6-dimethylphenyl)tetrahydro- [ACD/Index Name]
6554
88069-67-4 [RN]
AV0X7V6CSE
N-(2,6-Dimethylphenyl)-2-(tetrahydro-1H-pyrrolizin-7a(5H)-yl)acetamid [German] [ACD/IUPAC Name]
N-(2,6-Dimethylphenyl)-2-(tetrahydro-1H-pyrrolizin-7a(5H)-yl)acetamide [ACD/IUPAC Name]
N-(2,6-Diméthylphényl)-2-(tétrahydro-1H-pyrrolizin-7a(5H)-yl)acétamide [French] [ACD/IUPAC Name]
N-(2,6-dimethylphenyl)-8-pyrrolizidineacetamide
N-(2,6-Dimethylphenyl)tetrahydro-1H-pyrrolizine-7a(5H)-acetamide
Pilsicainida [Spanish] [INN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 416.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.0±3.0 kJ/mol
Flash Point: 205.9±23.2 °C
Index of Refraction: 1.582
Molar Refractivity: 81.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): -0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.57
Polar Surface Area: 32 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 47.1±5.0 dyne/cm
Molar Volume: 243.5±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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.54E-008  (Modified Grain method)
    Subcooled liquid VP: 1.79E-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):  385.7
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  204.94 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.99E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.219E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -9.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.863
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5482
   Biowin2 (Non-Linear Model)     :   0.2769
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9264  (months      )
   Biowin4 (Primary Survey Model) :   3.0817  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2865
   Biowin6 (MITI Non-Linear Model):   0.1121
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8648
 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):  0.000239 Pa (1.79E-006 mm Hg)
  Log Koa (Koawin est  ): 11.863
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0126 
       Octanol/air (Koa) model:  0.179 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.312 
       Mackay model           :  0.501 
       Octanol/air (Koa) model:  0.935 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.0852 E-12 cm3/molecule-sec
      Half-Life =     0.248 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.979 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.407 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5891
      Log Koc:  3.770 

 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 = 0.798 (BCF = 6.288)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.99E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.232E+008  hours   (1.347E+007 days)
    Half-Life from Model Lake : 3.526E+009  hours   (1.469E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       3.53e-005       5.96         1000       
   Water     24.2            1.44e+003    1000       
   Soil      75.7            2.88e+003    1000       
   Sediment  0.0904          1.3e+004     0          
     Persistence Time: 1.85e+003 hr




                    

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