ChemSpider 2D Image | 1-[1-(2-Pyridinylmethyl)-4-piperidinyl]indoline | C19H23N3

1-[1-(2-Pyridinylmethyl)-4-piperidinyl]indoline

  • Molecular FormulaC19H23N3
  • Average mass293.406 Da
  • Monoisotopic mass293.189209 Da
  • ChemSpider ID17207678

More details:

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

1-[1-(2-Pyridinylmethyl)-4-piperidinyl]indolin [German] [ACD/IUPAC Name]
1-[1-(2-Pyridinylmethyl)-4-piperidinyl]indoline [ACD/IUPAC Name]
1-[1-(2-Pyridinylméthyl)-4-pipéridinyl]indoline [French] [ACD/IUPAC Name]
1-[1-(Pyridin-2-ylmethyl)piperidin-4-yl]indoline
1H-Indole, 2,3-dihydro-1-[1-(2-pyridinylmethyl)-4-piperidinyl]- [ACD/Index Name]
1-(1-(pyridin-2-ylmethyl)piperidin-4-yl)indoline
1-(1-Pyridin-2-ylmethyl-piperdin-4-yl)-2,3-dihydro-1H-indole
1-(1-Pyridin-2-ylmethyl-piperidin-4-yl)-2,3-dihydro-1H-indole
616898-68-1 [RN]
MFCD09475796

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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 438.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.6±3.0 kJ/mol
Flash Point: 219.2±28.7 °C
Index of Refraction: 1.626
Molar Refractivity: 89.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 3.42
ACD/KOC (pH 5.5): 29.41
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 103.39
ACD/KOC (pH 7.4): 888.78
Polar Surface Area: 19 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 53.9±3.0 dyne/cm
Molar Volume: 252.3±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-007  (Modified Grain method)
    Subcooled liquid VP: 5.76E-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):  4462
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3342.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.705E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -10.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.296
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0974
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7521  (months      )
   Biowin4 (Primary Survey Model) :   2.7611  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2985
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1257
 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):  0.000768 Pa (5.76E-006 mm Hg)
  Log Koa (Koawin est  ): 13.296
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00391 
       Octanol/air (Koa) model:  4.85 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.124 
       Mackay model           :  0.238 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 313.2186 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.587 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.181 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.049E+005
      Log Koc:  5.021 

 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 = 1.812 (BCF = 64.85)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.457E+008  hours   (1.857E+007 days)
    Half-Life from Model Lake : 4.863E+009  hours   (2.026E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       1.3e-005        0.82         1000       
   Water     9.75            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.459           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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