ChemSpider 2D Image | 1,2,3,6-Tetrahydro-1-methyl-4-(methylpyrrol-2-yl)pyridine | C11H16N2

1,2,3,6-Tetrahydro-1-methyl-4-(methylpyrrol-2-yl)pyridine

  • Molecular FormulaC11H16N2
  • Average mass176.258 Da
  • Monoisotopic mass176.131348 Da
  • ChemSpider ID115531

More details:

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

1,2,3,6-Tetrahydro-1-methyl-4-(methylpyrrol-2-yl)pyridine
1-Methyl-4-(1-methyl-1H-pyrrol-2-yl)-1,2,3,6-tetrahydropyridin [German] [ACD/IUPAC Name]
1-Methyl-4-(1-methyl-1H-pyrrol-2-yl)-1,2,3,6-tetrahydropyridine [ACD/IUPAC Name]
1-Méthyl-4-(1-méthyl-1H-pyrrol-2-yl)-1,2,3,6-tétrahydropyridine [French] [ACD/IUPAC Name]
Pyridine, 1,2,3,6-tetrahydro-1-methyl-4-(1-methyl-1H-pyrrol-2-yl)- [ACD/Index Name]
1,2,3,6-TMMP
109835-15-6 [RN]
1-Methyl-4-(1-methyl-1H-pyrrol-2-yl)-1,2,3,6-tetrahydro-pyridine
1-Methyl-4-(1-methylpyrrol-2-yl)-3,6-dihydro-2H-pyridine
1-methyl-4-(methylpyrrol-2-yl)-1,2,3,6-tetrahydropyridine

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

AIDS158967 [DBID]
AIDS-158967 [DBID]
NCI60_029911 [DBID]
NSC683438 (OXALATE SALT) [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 284.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.3±3.0 kJ/mol
Flash Point: 125.7±27.3 °C
Index of Refraction: 1.559
Molar Refractivity: 55.7±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.27
ACD/LogD (pH 5.5): -1.20
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): 6.22
Polar Surface Area: 8 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 36.1±7.0 dyne/cm
Molar Volume: 172.4±7.0 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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  267.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00419  (Modified Grain method)
    Subcooled liquid VP: 0.0109 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):  5409
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11869 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.33E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.797E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -5.662  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4584
   Biowin2 (Non-Linear Model)     :   0.1522
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5549  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3054  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1938
   Biowin6 (MITI Non-Linear Model):   0.0941
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1178
 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):  1.45 Pa (0.0109 mm Hg)
  Log Koa (Koawin est  ): 8.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E-006 
       Octanol/air (Koa) model:  2.7E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.46E-005 
       Mackay model           :  0.000165 
       Octanol/air (Koa) model:  0.00216 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 278.2370 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.678 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00012 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3848
      Log Koc:  3.585 

 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 = 1.134 (BCF = 13.61)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  5.33E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.458E+004  hours   (607.7 days)
    Half-Life from Model Lake : 1.592E+005  hours   (6634 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       0.0122          0.232        1000       
   Water     24.5            900          1000       
   Soil      75.3            1.8e+003     1000       
   Sediment  0.163           8.1e+003     0          
     Persistence Time: 919 hr

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