ChemSpider 2D Image | 2-(1-Methyl-1,2,3,6-tetrahydro-4-pyridinyl)aniline | C12H16N2

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

  • Molecular FormulaC12H16N2
  • Average mass188.269 Da
  • Monoisotopic mass188.131348 Da
  • ChemSpider ID115097

More details:

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

2-(1,2,3,6-Tetrahydro-1-methyl-4-pyridinyl)benzeneamine
2-(1-Methyl-1,2,3,6-tetrahydro-4-pyridinyl)anilin [German] [ACD/IUPAC Name]
2-(1-Methyl-1,2,3,6-tetrahydro-4-pyridinyl)aniline [ACD/IUPAC Name]
2-(1-Méthyl-1,2,3,6-tétrahydro-4-pyridinyl)aniline [French] [ACD/IUPAC Name]
Benzenamine, 2-(1,2,3,6-tetrahydro-1-methyl-4-pyridinyl)- [ACD/Index Name]
Benzeneamine, 2-(1,2,3,6-tetrahydro-1-methyl-4-pyridinyl)-
108114-93-8 [RN]
1-Methyl-4-(2'-aminophenyl)-1,2,3,6-tetrahydropyridine
1-Methyl-4-(2-aminophenyl)-1,2,3,6-tetrahydropyridine
2-(1-METHYL-3,6-DIHYDRO-2H-PYRIDIN-4-YL)ANILINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A7969_SIGMA [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: 325.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.8±3.0 kJ/mol
Flash Point: 133.4±23.0 °C
Index of Refraction: 1.596
Molar Refractivity: 59.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.99
ACD/LogD (pH 5.5): -1.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.70
Polar Surface Area: 29 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 175.3±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000137  (Modified Grain method)
    Subcooled liquid VP: 0.000693 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):  9403
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19810 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.24E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.609E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -7.669  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.699
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2189
   Biowin2 (Non-Linear Model)     :   0.0220
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3934  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1797  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0082
   Biowin6 (MITI Non-Linear Model):   0.0233
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4114
 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):  0.0924 Pa (0.000693 mm Hg)
  Log Koa (Koawin est  ): 9.699
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.25E-005 
       Octanol/air (Koa) model:  0.00123 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00117 
       Mackay model           :  0.00259 
       Octanol/air (Koa) model:  0.0894 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 275.8884 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.914 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): 0.00188 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1186
      Log Koc:  3.074 

 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 = 0.864 (BCF = 7.316)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  5.24E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.533E+006  hours   (6.388E+004 days)
    Half-Life from Model Lake : 1.672E+007  hours   (6.969E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       0.00363         0.233        1000       
   Water     24.5            900          1000       
   Soil      75.4            1.8e+003     1000       
   Sediment  0.0979          8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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