ChemSpider 2D Image | Besipirdine | C16H17N3

Besipirdine

  • Molecular FormulaC16H17N3
  • Average mass251.326 Da
  • Monoisotopic mass251.142242 Da
  • ChemSpider ID54696

More details:






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

1-(propyl-4-pyridylamino)indole
119257-34-0 [RN]
1H-Indol-1-amine, N-propyl-N-4-pyridinyl- [ACD/Index Name]
7116
Besipirdine [Wiki]
N-Propyl-N-(4-pyridinyl)-1H-indol-1-amin [German] [ACD/IUPAC Name]
N-Propyl-N-(4-pyridinyl)-1H-indol-1-amine [ACD/IUPAC Name]
N-Propyl-N-(4-pyridinyl)-1H-indol-1-amine [French] [ACD/IUPAC Name]
N-Propyl-N-(pyridin-4-yl)-1H-indol-1-amine
N-Propyl-N-4-pyridinyl-1H-indol-1-amine
More...

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

95PY16J933 [DBID]
UNII:95PY16J933 [DBID]
UNII-95PY16J933 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 405.9±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 199.3±26.5 °C
Index of Refraction: 1.607
Molar Refractivity: 79.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 2.63
ACD/KOC (pH 5.5): 16.82
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 88.01
ACD/KOC (pH 7.4): 563.60
Polar Surface Area: 21 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 42.7±7.0 dyne/cm
Molar Volume: 230.1±7.0 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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-006  (Modified Grain method)
    Subcooled liquid VP: 2.05E-005 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):  16.28
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  267 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.14E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.600E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -8.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.582
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4733
   Biowin2 (Non-Linear Model)     :   0.0999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4296  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4664  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1124
   Biowin6 (MITI Non-Linear Model):   0.0427
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4953
 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):  0.00273 Pa (2.05E-005 mm Hg)
  Log Koa (Koawin est  ): 12.582
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0011 
       Octanol/air (Koa) model:  0.938 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0381 
       Mackay model           :  0.0807 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 168.3563 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.762 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0594 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.241E+004
      Log Koc:  4.719 

 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 = 2.144 (BCF = 139.5)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.14E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.956E+007  hours   (1.232E+006 days)
    Half-Life from Model Lake : 3.225E+008  hours   (1.344E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       0.000241        1.52         1000       
   Water     11.4            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.29            8.1e+003     0          
     Persistence Time: 1.85e+003 hr




                    

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