ChemSpider 2D Image | AURORA 16336 | C15H20N2

AURORA 16336

  • Molecular FormulaC15H20N2
  • Average mass228.333 Da
  • Monoisotopic mass228.162643 Da
  • ChemSpider ID28253

More details:

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

1H-Indole, 3-[(4-methyl-1-piperidinyl)methyl]- [ACD/Index Name]
21000-95-3 [RN]
3-((4-Methylpiperidin-1-yl)methyl)-1H-indole
3-(4-METHYLPIPERIDINOMETHYL)INDOLE
3-[(4-Methyl-1-piperidinyl)methyl]-1H-indol [German] [ACD/IUPAC Name]
3-[(4-Methyl-1-piperidinyl)methyl]-1H-indole [ACD/IUPAC Name]
3-[(4-Méthyl-1-pipéridinyl)méthyl]-1H-indole [French] [ACD/IUPAC Name]
AURORA 16336
MFCD00022728
3-((4-Methylpiperidino)methyl)indole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02946824 [DBID]
BRN 0191400 [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: 370.5±17.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.7±3.0 kJ/mol
    Flash Point: 177.9±20.9 °C
    Index of Refraction: 1.616
    Molar Refractivity: 72.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.17
    ACD/LogD (pH 5.5): 0.67
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.22
    ACD/LogD (pH 7.4): 1.60
    ACD/BCF (pH 7.4): 2.99
    ACD/KOC (pH 7.4): 18.97
    Polar Surface Area: 19 Å2
    Polarizability: 28.9±0.5 10-24cm3
    Surface Tension: 47.0±3.0 dyne/cm
    Molar Volume: 208.2±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.15E-006  (Modified Grain method)
    Subcooled liquid VP: 4.59E-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):  551.2
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  122.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.64E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.262E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -7.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.796
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4336
   Biowin2 (Non-Linear Model)     :   0.0790
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4398  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2303  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0252
   Biowin6 (MITI Non-Linear Model):   0.0268
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2434
 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):  0.00612 Pa (4.59E-005 mm Hg)
  Log Koa (Koawin est  ): 10.796
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00049 
       Octanol/air (Koa) model:  0.0153 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0174 
       Mackay model           :  0.0377 
       Octanol/air (Koa) model:  0.551 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 301.9827 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.502 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0276 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.767E+004
      Log Koc:  4.678 

 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 = 1.788 (BCF = 61.31)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  6.64E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.332E+006  hours   (5.552E+004 days)
    Half-Life from Model Lake : 1.454E+007  hours   (6.056E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       0.0045          0.85         1000       
   Water     12.9            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.496           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

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