ChemSpider 2D Image | Indecainide | C20H24N2O

Indecainide

  • Molecular FormulaC20H24N2O
  • Average mass308.417 Da
  • Monoisotopic mass308.188873 Da
  • ChemSpider ID47194

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

5116
74517-78-5 [RN]
9-[3-(Isopropylamino)propyl]-9-(aminocarboyl)fluorene
9-[3-(Isopropylamino)propyl]-9H-fluoren-9-carboxamid [German] [ACD/IUPAC Name]
9-[3-(Isopropylamino)propyl]-9H-fluorene-9-carboxamide [ACD/IUPAC Name]
9-[3-(Isopropylamino)propyl]-9H-fluorène-9-carboxamide [French] [ACD/IUPAC Name]
9-[3-(propan-2-ylamino)propyl]-9H-fluorene-9-carboxamide
9-[3-[(1-Methylethyl)amino]propyl]-9H-fluorene-9-carboxamide
9-Carbamoyl-9-(3-isopropylaminopropyl)fluorene
9H-Fluorene-9-carboxamide, 9-[3-[(1-methylethyl)amino]propyl]- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3AZF20DM1T [DBID]
LY 135837 [DBID]
CCRIS 2655 [DBID]
LY-135837 [DBID]
UNII:3AZF20DM1T [DBID]
UNII-3AZF20DM1T [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 509.3±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 261.8±27.1 °C
Index of Refraction: 1.585
Molar Refractivity: 93.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.33
ACD/LogD (pH 7.4): 0.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.37
Polar Surface Area: 55 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 278.0±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) =  3.52
    Log Kow (Exper. database match) =  3.11
       Exper. Ref:  Mannhold,R et al. (1990)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-008  (Modified Grain method)
    MP  (exp database):  94-95 deg C
    Subcooled liquid VP: 6.25E-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):  1.879
       log Kow used: 3.11 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.596 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.894E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (exp database)
  Log Kaw used:  -12.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.124
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7808
   Biowin2 (Non-Linear Model)     :   0.6697
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2757  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4980  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1862
   Biowin6 (MITI Non-Linear Model):   0.0396
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8992
 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):  8.33E-006 Pa (6.25E-008 mm Hg)
  Log Koa (Koawin est  ): 15.124
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.36 
       Octanol/air (Koa) model:  327 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.929 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.0814 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.188 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.819E+005
      Log Koc:  5.450 

 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 = 1.695 (BCF = 49.51)
       log Kow used: 3.11 (expkow database)

 Volatilization from Water:
    Henry LC:  2.37E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.339E+010  hours   (1.808E+009 days)
    Half-Life from Model Lake : 4.733E+011  hours   (1.972E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       3.76e-007       2.38         1000       
   Water     12.5            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.364           8.1e+003     0          
     Persistence Time: 1.8e+003 hr




                    

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