ChemSpider 2D Image | MFCD00129776 | C12H11N

MFCD00129776

  • Molecular FormulaC12H11N
  • Average mass169.222 Da
  • Monoisotopic mass169.089142 Da
  • ChemSpider ID69202

More details:






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

221-854-2 [EINECS]
2-Methyl-5-phenylpyridin [German] [ACD/IUPAC Name]
2-Methyl-5-phenylpyridine [ACD/IUPAC Name]
2-Méthyl-5-phénylpyridine [French] [ACD/IUPAC Name]
2-picoline, 5-phenyl-
3256-88-0 [RN]
MFCD00129776
Pyridine, 2-methyl-5-phenyl- [ACD/Index Name]
2-METHYL-5-PHENYLPYRIDINE|2-METHYL-5-PHENYLPYRIDINE
5-Phenyl-2-picoline
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  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1474 (estimated with error: 83) NIST Spectra mainlib_78059
    • Retention Index (Normal Alkane):

      1513 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 80 C; End T: 230 C; CAS no: 3256880; Active phase: SPB-1; Data type: Normal alkane RI; Authors: Thomas, A.F.; Bassols, F., Occurrence of pyridines and other bases in orange oil, J. Agric. Food Chem., 40(11), 1992, 2236-2243.) NIST Spectra nist ri
      2332 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 80 C; End T: 230 C; CAS no: 3256880; Active phase: Supelcowax; Data type: Normal alkane RI; Authors: Thomas, A.F.; Bassols, F., Occurrence of pyridines and other bases in orange oil, J. Agric. Food Chem., 40(11), 1992, 2236-2243.) NIST Spectra nist ri
    • Retention Index (Linear):

      2282 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 195 C; End time: 90 min; Start time: 5 min; CAS no: 3256880; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chung, H.Y., Volatile components in crabmeats of Charybdis feriatus, J. Agric. Food Chem., 47, 1999, 2280-2287.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 282.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.1±3.0 kJ/mol
Flash Point: 118.2±11.4 °C
Index of Refraction: 1.568
Molar Refractivity: 53.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 44.07
ACD/KOC (pH 5.5): 419.74
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 94.12
ACD/KOC (pH 7.4): 896.56
Polar Surface Area: 13 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 164.2±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000857  (Modified Grain method)
    Subcooled liquid VP: 0.00248 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):  135.4
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  595.91 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.98E-007  atm-m3/mole
   Group Method:   6.58E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.409E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -4.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.732
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6952
   Biowin2 (Non-Linear Model)     :   0.7931
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5582  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5212  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2824
   Biowin6 (MITI Non-Linear Model):   0.1749
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5601
 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):  0.331 Pa (0.00248 mm Hg)
  Log Koa (Koawin est  ): 7.732
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.07E-006 
       Octanol/air (Koa) model:  1.32E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000328 
       Mackay model           :  0.000725 
       Octanol/air (Koa) model:  0.00106 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.3113 E-12 cm3/molecule-sec
      Half-Life =     2.481 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.771 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000526 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2019
      Log Koc:  3.305 

 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 = 1.699 (BCF = 50.02)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1159  hours   (48.29 days)
    Half-Life from Model Lake : 1.275E+004  hours   (531.3 days)

 Removal In Wastewater Treatment:
    Total removal:               6.88  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.71  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.12            59.5         1000       
   Water     17.6            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  0.525           8.1e+003     0          
     Persistence Time: 1.16e+003 hr




                    

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