ChemSpider 2D Image | 3,4-Dimethyl-2,6-diphenylpyridine | C19H17N

3,4-Dimethyl-2,6-diphenylpyridine

  • Molecular FormulaC19H17N
  • Average mass259.345 Da
  • Monoisotopic mass259.136108 Da
  • ChemSpider ID2364174

More details:

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

3,4-Dimethyl-2,6-diphenylpyridin [German] [ACD/IUPAC Name]
3,4-Dimethyl-2,6-diphenylpyridine [ACD/IUPAC Name]
3,4-Dimethyl-2,6-diphenyl-pyridine
3,4-Diméthyl-2,6-diphénylpyridine [French] [ACD/IUPAC Name]
Pyridine, 3,4-dimethyl-2,6-diphenyl- [ACD/Index Name]
2,6-diphenyl-3,4-dimethylpyridine

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

BAS 00507867 [DBID]
TimTec1_006493 [DBID]
ZINC03156923 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 381.8±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.5±3.0 kJ/mol
Flash Point: 163.9±12.0 °C
Index of Refraction: 1.592
Molar Refractivity: 83.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.74
ACD/LogD (pH 5.5): 5.25
ACD/BCF (pH 5.5): 5531.60
ACD/KOC (pH 5.5): 15882.09
ACD/LogD (pH 7.4): 5.32
ACD/BCF (pH 7.4): 6480.77
ACD/KOC (pH 7.4): 18607.30
Polar Surface Area: 13 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 41.4±3.0 dyne/cm
Molar Volume: 245.8±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) =  5.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-007  (Modified Grain method)
    Subcooled liquid VP: 4.34E-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):  0.4865
       log Kow used: 5.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0277 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.06E-008  atm-m3/mole
   Group Method:   4.35E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.634E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.43  (KowWin est)
  Log Kaw used:  -5.684  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.114
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8350
   Biowin2 (Non-Linear Model)     :   0.9198
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3062  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3275  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0804
   Biowin6 (MITI Non-Linear Model):   0.0297
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1202
 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):  0.000579 Pa (4.34E-006 mm Hg)
  Log Koa (Koawin est  ): 11.114
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00518 
       Octanol/air (Koa) model:  0.0319 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.158 
       Mackay model           :  0.293 
       Octanol/air (Koa) model:  0.719 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.6203 E-12 cm3/molecule-sec
      Half-Life =     1.007 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.086 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.225 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.287E+005
      Log Koc:  5.110 

 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 = 3.479 (BCF = 3012)
       log Kow used: 5.43 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.168E+004  hours   (903.2 days)
    Half-Life from Model Lake : 2.366E+005  hours   (9859 days)

 Removal In Wastewater Treatment:
    Total removal:              87.33  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.59  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       0.156           24.2         1000       
   Water     6.5             900          1000       
   Soil      57.1            1.8e+003     1000       
   Sediment  36.3            8.1e+003     0          
     Persistence Time: 2.31e+003 hr

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