ChemSpider 2D Image | 1,2,3,6-Tetrahydro-4-(3-methoxyphenyl)-1-methylpyridine | C13H17NO

1,2,3,6-Tetrahydro-4-(3-methoxyphenyl)-1-methylpyridine

  • Molecular FormulaC13H17NO
  • Average mass203.280 Da
  • Monoisotopic mass203.131012 Da
  • ChemSpider ID137217

More details:

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

1,2,3,6-Tetrahydro-4-(3-methoxyphenyl)-1-methylpyridine
4-(3-Methoxyphenyl)-1-methyl-1,2,3,6-tetrahydropyridin [German] [ACD/IUPAC Name]
4-(3-Methoxyphenyl)-1-methyl-1,2,3,6-tetrahydropyridine [ACD/IUPAC Name]
4-(3-Méthoxyphényl)-1-méthyl-1,2,3,6-tétrahydropyridine [French] [ACD/IUPAC Name]
73224-22-3 [RN]
Pyridine, 1,2,3,6-tetrahydro-4-(3-methoxyphenyl)-1-methyl- [ACD/Index Name]
1-methyl-4-(3-methoxyphenyl)-1,2,3,6-tetrahydropyridine
4-(3-Methoxy-phenyl)-1-methyl-1,2,3,6-tetrahydro-pyridine
m-Methoxy-mptp

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

Density: 1.0±0.1 g/cm3
Boiling Point: 316.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.8±3.0 kJ/mol
Flash Point: 93.4±30.2 °C
Index of Refraction: 1.543
Molar Refractivity: 62.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.25
ACD/LogD (pH 5.5): -0.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.23
ACD/BCF (pH 7.4): 2.47
ACD/KOC (pH 7.4): 28.17
Polar Surface Area: 12 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 36.3±3.0 dyne/cm
Molar Volume: 197.0±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000712  (Modified Grain method)
    Subcooled liquid VP: 0.00238 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):  1109
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  855.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.78E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.717E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -5.445  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.475
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5774
   Biowin2 (Non-Linear Model)     :   0.5368
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4370  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3436  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3168
   Biowin6 (MITI Non-Linear Model):   0.1676
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0352
 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):  0.317 Pa (0.00238 mm Hg)
  Log Koa (Koawin est  ): 8.475
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.45E-006 
       Octanol/air (Koa) model:  7.33E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000341 
       Mackay model           :  0.000756 
       Octanol/air (Koa) model:  0.00583 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 195.7306 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.656 Hrs
   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): 0.000549 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3055
      Log Koc:  3.485 

 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 = 1.633 (BCF = 42.92)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  8.78E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9509  hours   (396.2 days)
    Half-Life from Model Lake : 1.039E+005  hours   (4327 days)

 Removal In Wastewater Treatment:
    Total removal:               5.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       0.0117          0.251        1000       
   Water     19.5            900          1000       
   Soil      80.1            1.8e+003     1000       
   Sediment  0.474           8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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