ChemSpider 2D Image | nofecainide | C20H24N2O3

nofecainide

  • Molecular FormulaC20H24N2O3
  • Average mass340.416 Da
  • Monoisotopic mass340.178680 Da
  • ChemSpider ID46205

More details:

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

1H-Isoindol-1-one, 2,3-dihydro-3-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-2-phenyl-, (R*,S*)-(±)-
1H-Isoindol-1-one, 2,3-dihydro-3-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]-2-phenyl- [ACD/Index Name]
2,3-Dihydro-3-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]-2-phenyl-1H-isoindol-1-one
256-610-4 [EINECS]
3-(2-Hydroxy-3-(isopropylamino)propoxy)-2-phenyl-1-isoindolinon
3-(2-Hydroxy-3-(isopropylamino)propoxy)-2-phenyl-1-isoindolinone
3-(2-Hydroxy-3-(isopropylamino)propoxy)-2-phenylphthalimidine
3-[2-Hydroxy-3-(isopropylamino)propoxy]-2-phenyl-1-isoindolinon [German] [ACD/IUPAC Name]
3-[2-Hydroxy-3-(isopropylamino)propoxy]-2-phenyl-1-isoindolinone [ACD/IUPAC Name]
3-[2-Hydroxy-3-(isopropylamino)propoxy]-2-phényl-1-isoindolinone [French] [ACD/IUPAC Name]
More...

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

07CJN646IN [DBID]
4702 [DBID]
UNII:07CJN646IN [DBID]
RP 30356 [DBID]
RP-30356 [DBID]
UNII-07CJN646IN [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 532.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.1±3.0 kJ/mol
Flash Point: 276.1±30.1 °C
Index of Refraction: 1.617
Molar Refractivity: 97.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): -0.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.98
Polar Surface Area: 62 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 55.1±5.0 dyne/cm
Molar Volume: 278.1±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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-012  (Modified Grain method)
    Subcooled liquid VP: 2.4E-010 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):  350.2
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24949 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.50E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.249E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -14.648  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.178
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8889
   Biowin2 (Non-Linear Model)     :   0.8120
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5904  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7299  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0844
   Biowin6 (MITI Non-Linear Model):   0.0227
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7255
 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):  3.2E-008 Pa (2.4E-010 mm Hg)
  Log Koa (Koawin est  ): 16.178
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  93.8 
       Octanol/air (Koa) model:  3.7E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 157.1669 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.817 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  81.45
      Log Koc:  1.911 

 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 = -0.173 (BCF = 0.6715)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  5.5E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.964E+013  hours   (8.184E+011 days)
    Half-Life from Model Lake : 2.143E+014  hours   (8.928E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       3.21e-006       1.63         1000       
   Water     32.3            900          1000       
   Soil      67.6            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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