ChemSpider 2D Image | N-Methyl-4-phenylpyridine | C12H13N

N-Methyl-4-phenylpyridine

  • Molecular FormulaC12H13N
  • Average mass171.238 Da
  • Monoisotopic mass171.104797 Da
  • ChemSpider ID163916

More details:






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

1-Methyl-4-phenyl-1,2-dihydropyridin [German] [ACD/IUPAC Name]
1-Methyl-4-phenyl-1,2-dihydropyridine [ACD/IUPAC Name]
1-Méthyl-4-phényl-1,2-dihydropyridine [French] [ACD/IUPAC Name]
N-Methyl-4-phenylpyridine
Pyridine, 1,2-dihydro-1-methyl-4-phenyl- [ACD/Index Name]
1-METHYL-4-PHENYL-2H-PYRIDINE
1-methyl-4-phenylpyridine
1-methyl-4-phenyl-pyridine
99613-10-2 [RN]
MFCD28047420

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

Density: 1.0±0.1 g/cm3
Boiling Point: 287.3±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.6±3.0 kJ/mol
Flash Point: 116.5±21.4 °C
Index of Refraction: 1.575
Molar Refractivity: 55.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 8.29
ACD/KOC (pH 5.5): 109.71
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 29.08
ACD/KOC (pH 7.4): 384.68
Polar Surface Area: 3 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 166.3±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  266.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00558  (Modified Grain method)
    Subcooled liquid VP: 0.0115 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):  2861
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1310.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.394E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -4.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.844
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5889
   Biowin2 (Non-Linear Model)     :   0.5382
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5880  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3176  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1977
   Biowin6 (MITI Non-Linear Model):   0.0899
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9179
 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):  1.53 Pa (0.0115 mm Hg)
  Log Koa (Koawin est  ): 6.844
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E-006 
       Octanol/air (Koa) model:  1.71E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.07E-005 
       Mackay model           :  0.000156 
       Octanol/air (Koa) model:  0.000137 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 191.7842 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.669 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    63.180000 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     26.120 Min
   Fraction sorbed to airborne particulates (phi): 0.000114 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4292
      Log Koc:  3.633 

 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 = 1.405 (BCF = 25.4)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      408.9  hours   (17.04 days)
    Half-Life from Model Lake :       4570  hours   (190.4 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0168          0.329        1000       
   Water     21.2            900          1000       
   Soil      78.5            1.8e+003     1000       
   Sediment  0.271           8.1e+003     0          
     Persistence Time: 966 hr




                    

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