InChI=1/C18H15N/c1-14-12-13-17(15-8-4-2-5-9-15)19-18(14)16-10-6-3-7-11-16/h2-13H,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	107108
Empirical Formula:	C₁₈H₁₅N
Molecular Weight:	245.3184
Nominal Mass:	245 Da
Average Mass:	245.3184 Da
Monoisotopic Mass:	245.120449 Da

Systematic Name:

3-methyl-2,6-diphenyl-pyridine

SMILES:

n1c(ccc(c1c2ccccc2)C)c3ccccc3 Copy

InChI:

InChI=1/C18H15N/c1-14-12-13-17(15-8-4-2-5-9-15)19-18(14)16-10-6-3-7-11-16/h2-13H,1H3 Copy

InChIKey:

CZJKYAPZMSCBHB-UHFFFAOYAS

Std. InChI:

InChI=1S/C18H15N/c1-14-12-13-17(15-8-4-2-5-9-15)19-18(14)16-10-6-3-7-11-16/h2-13H,1H3 Copy

Std. InChIKey:

CZJKYAPZMSCBHB-UHFFFAOYSA-N

Patents

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Names and Synonyms

Predicted Properties

ACD/Labs
EPI Summary

ACD/LogP:	5.28	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	5.26	ACD/LogD (pH 7.4):	5.28
ACD/BCF (pH 5.5):	5824.81	ACD/BCF (pH 7.4):	6062.24
ACD/KOC (pH 5.5):	17052.39	ACD/KOC (pH 7.4):	17747.45
#H bond acceptors:	1	#H bond donors:	0
#Freely Rotating Bonds:	2	Polar Surface Area:	12.89 Å²
Index of Refraction:	1.598	Molar Refractivity:	78.35 cm³
Molar Volume:	229.5 cm³	Polarizability:	31.06 10^-24cm³
Surface Tension:	42.4 dyne/cm	Density:	1.068 g/cm³
Flash Point:	161.8 °C	Enthalpy of Vaporization:	59.76 kJ/mol
Boiling Point:	374.6 °C at 760 mmHg	Vapour Pressure:	1.78E-05 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.05E-007  (Modified Grain method)
    Subcooled liquid VP: 8.31E-006 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):  1.708
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2591 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.59E-008  atm-m3/mole
   Group Method:   4.06E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.544E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -5.727  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.607
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7870
   Biowin2 (Non-Linear Model)     :   0.8872
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4120  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4163  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0889
   Biowin6 (MITI Non-Linear Model):   0.0367
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3966
 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):  0.00111 Pa (8.31E-006 mm Hg)
  Log Koa (Koawin est  ): 10.607
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00271 
       Octanol/air (Koa) model:  0.00993 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0891 
       Mackay model           :  0.178 
       Octanol/air (Koa) model:  0.443 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.2796 E-12 cm3/molecule-sec
      Half-Life =     1.292 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.502 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.134 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.787E+004
      Log Koc:  4.891 

 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 = 3.057 (BCF = 1141)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.259E+004  hours   (941.2 days)
    Half-Life from Model Lake : 2.466E+005  hours   (1.027E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              73.54  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.89  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       0.193           31           1000       
   Water     9.72            900          1000       
   Soil      73              1.8e+003     1000       
   Sediment  17.1            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

SimBioSys LASSO