ChemSpider 2D Image | 2,6-Bis(2-methyl-2-propen-1-yl)-1,2,3,6-tetrahydropyridine | C13H21N

2,6-Bis(2-methyl-2-propen-1-yl)-1,2,3,6-tetrahydropyridine

  • Molecular FormulaC13H21N
  • Average mass191.313 Da
  • Monoisotopic mass191.167404 Da
  • ChemSpider ID2377415

More details:

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

2,6-Bis(2-methyl-2-propen-1-yl)-1,2,3,6-tetrahydropyridin [German] [ACD/IUPAC Name]
2,6-Bis(2-methyl-2-propen-1-yl)-1,2,3,6-tetrahydropyridine [ACD/IUPAC Name]
2,6-Bis(2-méthyl-2-propén-1-yl)-1,2,3,6-tétrahydropyridine [French] [ACD/IUPAC Name]
2,6-Bis(2-methylprop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
439125-79-8 [RN]
Pyridine, 1,2,3,6-tetrahydro-2,6-bis(2-methyl-2-propen-1-yl)- [ACD/Index Name]
2,6-bis(2-methylallyl)-1,2,3,6-tetrahydropyridine
2,6-Bis-(2-methyl-allyl)-1,2,3,6-tetrahydro-pyridine
2,6-bis(2-methylprop-2-enyl)-1,2,3,6-tetrahydropyridine
pyridine, 1,2,3,6-tetrahydro-2,6-bis(2-methyl-2-propenyl)-

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

BAS 01022791 [DBID]
MFCD01936795 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 258.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.6±3.0 kJ/mol
Flash Point: 105.1±14.2 °C
Index of Refraction: 1.462
Molar Refractivity: 62.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.51
ACD/LogD (pH 5.5): 0.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.73
ACD/LogD (pH 7.4): 1.27
ACD/BCF (pH 7.4): 1.53
ACD/KOC (pH 7.4): 10.61
Polar Surface Area: 12 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 28.1±3.0 dyne/cm
Molar Volume: 226.7±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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00932  (Modified Grain method)
    Subcooled liquid VP: 0.0129 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):  58.76
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  139.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.993E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -2.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.925
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8103
   Biowin2 (Non-Linear Model)     :   0.8025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8008  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6150  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3577
   Biowin6 (MITI Non-Linear Model):   0.0966
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4240
 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):  1.72 Pa (0.0129 mm Hg)
  Log Koa (Koawin est  ): 6.925
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E-006 
       Octanol/air (Koa) model:  2.07E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.3E-005 
       Mackay model           :  0.00014 
       Octanol/air (Koa) model:  0.000165 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 275.4059 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.963 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    22.400002 E-17 cm3/molecule-sec
      Half-Life =     0.051 Days (at 7E11 mol/cm3)
      Half-Life =      1.228 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000101 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7436
      Log Koc:  3.871 

 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 = 2.838 (BCF = 688.5)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  0.000113 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.578  hours
    Half-Life from Model Lake :      209.6  hours   (8.732 days)

 Removal In Wastewater Treatment:
    Total removal:              61.88  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    59.33  percent
    Total to Air:                2.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0642          0.53         1000       
   Water     18.5            360          1000       
   Soil      72.8            720          1000       
   Sediment  8.62            3.24e+003    0          
     Persistence Time: 475 hr

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