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ChemSpider 2D Image | 3-(1-Methyl-1,2,3,6-tetrahydro-4-pyridinyl)-1H-indole | C14H16N2

3-(1-Methyl-1,2,3,6-tetrahydro-4-pyridinyl)-1H-indole

  • Molecular FormulaC14H16N2
  • Average mass212.290 Da
  • Monoisotopic mass212.131348 Da
  • ChemSpider ID134164

More details:






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

1H-Indole, 3-(1,2,3,6-tetrahydro-1-methyl-4-pyridinyl)- [ACD/Index Name]
3-(1-Methyl-1,2,3,6-tetrahydro-4-pyridinyl)-1H-indol [German] [ACD/IUPAC Name]
3-(1-Methyl-1,2,3,6-tetrahydro-4-pyridinyl)-1H-indole [ACD/IUPAC Name]
3-(1-Méthyl-1,2,3,6-tétrahydro-4-pyridinyl)-1H-indole [French] [ACD/IUPAC Name]
MFCD11840338 [MDL number]
17403-03-1 [RN]
1H-indole, 3-(1,2,3,6-tetrahydro-1-methyl-4-pyridinyl)
1H-Indole,3-(1,2,3,6-tetrahydro-1-methyl-4-pyridinyl)-
3-(1-methyl-1,2,3,6-tetrahydro-4-pyridinyl)indole
3-(1-Methyl-1,2,3,6-tetrahydropyrid-4-yl)indole
More...

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

CCRIS 4693 [DBID]
ChemDiv2_002846 [DBID]
MLS000120058 [DBID]
SMR000096975 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-18535]
    • Safety:

      20/21/22 Novochemy [NC-18535]
      20/21/36/37/39 Novochemy [NC-18535]
      26-37-60 Alfa Aesar H63479
      36/37/38 Alfa Aesar H63479
      GHS07; GHS09 Novochemy [NC-18535]
      H332; H403 Novochemy [NC-18535]
      P301+P310; P337+P313 Novochemy [NC-18535]
      R52/53 Novochemy [NC-18535]
      Warning Novochemy [NC-18535]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 391.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.1±3.0 kJ/mol
Flash Point: 190.3±27.9 °C
Index of Refraction: 1.650
Molar Refractivity: 67.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): -0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.05
ACD/BCF (pH 7.4): 1.45
ACD/KOC (pH 7.4): 15.16
Polar Surface Area: 19 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 185.4±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.65E-006  (Modified Grain method)
    Subcooled liquid VP: 7.02E-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):  1034
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  530.66 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.797E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -8.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.011
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4412
   Biowin2 (Non-Linear Model)     :   0.0972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4752  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2534  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1026
   Biowin6 (MITI Non-Linear Model):   0.0438
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2291
 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):  0.00936 Pa (7.02E-005 mm Hg)
  Log Koa (Koawin est  ): 11.011
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000321 
       Octanol/air (Koa) model:  0.0252 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0114 
       Mackay model           :  0.025 
       Octanol/air (Koa) model:  0.668 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 319.4679 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.106 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.0182 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.638E+004
      Log Koc:  4.421 

 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 = 1.618 (BCF = 41.49)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.496E+006  hours   (1.457E+005 days)
    Half-Life from Model Lake : 3.814E+007  hours   (1.589E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       0.0016          0.224        1000       
   Water     13.8            900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  0.322           8.1e+003     0          
     Persistence Time: 1.6e+003 hr




                    

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