ChemSpider 2D Image | 3-piperidin-4-yl-1H-indole | C13H16N2

3-piperidin-4-yl-1H-indole

  • Molecular FormulaC13H16N2
  • Average mass200.279 Da
  • Monoisotopic mass200.131348 Da
  • ChemSpider ID612116

More details:

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

17403-09-7 [RN]
1H-Indole, 3-(4-piperidinyl)- [ACD/Index Name]
241-425-3 [EINECS]
3-(4-Piperidinyl)-1H-indol [German] [ACD/IUPAC Name]
3-(4-Piperidinyl)-1H-indole [ACD/IUPAC Name]
3-(4-Pipéridinyl)-1H-indole [French] [ACD/IUPAC Name]
3-(Piperidin-4-yl)-1H-indole
3-piperidin-4-yl-1H-indole
[17403-09-7] [RN]
1H-Indole,3-(4-piperidinyl)-
More...

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

MFCD01764670 [DBID]
CCRIS 4693 [DBID]
Peakdale1_002265 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 388.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.8±3.0 kJ/mol
Flash Point: 188.8±25.9 °C
Index of Refraction: 1.623
Molar Refractivity: 63.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): -0.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.04
Polar Surface Area: 28 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 47.4±3.0 dyne/cm
Molar Volume: 179.1±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.96E-006  (Modified Grain method)
    Subcooled liquid VP: 6.55E-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):  1529
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1153.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-010  atm-m3/mole
   Group Method:   3.22E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.027E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -8.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8607
   Biowin2 (Non-Linear Model)     :   0.8643
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7062  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5335  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2598
   Biowin6 (MITI Non-Linear Model):   0.1504
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0252
 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):  0.00873 Pa (6.55E-005 mm Hg)
  Log Koa (Koawin est  ): 10.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000344 
       Octanol/air (Koa) model:  0.02 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0123 
       Mackay model           :  0.0267 
       Octanol/air (Koa) model:  0.615 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 290.1292 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.544 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0195 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.168E+004
      Log Koc:  4.336 

 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 = 1.521 (BCF = 33.19)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.573E+007  hours   (1.072E+006 days)
    Half-Life from Model Lake : 2.807E+008  hours   (1.17E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  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       0.000252        0.885        1000       
   Water     13.4            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  0.235           8.1e+003     0          
     Persistence Time: 1.75e+003 hr

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