ChemSpider 2D Image | 2,6-DIPHENYLPYRIDINE | C17H13N

2,6-DIPHENYLPYRIDINE

  • Molecular FormulaC17H13N
  • Average mass231.292 Da
  • Monoisotopic mass231.104797 Da
  • ChemSpider ID65752

More details:

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

2,6-Diphenylpyridin [German] [ACD/IUPAC Name]
2,6-Diphenyl-pyridine
2,6-DIPHENYLPYRIDINE [ACD/IUPAC Name]
2,6-Diphénylpyridine [French] [ACD/IUPAC Name]
222-620-2 [EINECS]
3558-69-8 [RN]
MFCD00006284 [MDL number]
Pyridine, 2,6-diphenyl- [ACD/Index Name]
"2,6-DIPHENYLPYRIDINE"
"2,6-DIPHENYLPYRIDINE"|"2,6-DIPHENYLPYRIDINE"
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZI75V15Y1T [DBID]
AIDS020374 [DBID]
AIDS-020374 [DBID]
Maybridge3_000511 [DBID]
NSC133378 [DBID]
UNII:ZI75V15Y1T [DBID]
UNII-ZI75V15Y1T [DBID]
ZINC01038873 [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: 397.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.2±3.0 kJ/mol
Flash Point: 166.4±12.0 °C
Index of Refraction: 1.606
Molar Refractivity: 73.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 4.65
ACD/BCF (pH 5.5): 2019.25
ACD/KOC (pH 5.5): 8032.96
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 2061.29
ACD/KOC (pH 7.4): 8200.20
Polar Surface Area: 13 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 213.2±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) =  4.33
    Log Kow (Exper. database match) =  4.82
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-006  (Modified Grain method)
    MP  (exp database):  82 deg C
    BP  (exp database):  397 deg C
    Subcooled liquid VP: 9.83E-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):  2.291
       log Kow used: 4.82 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.301 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.16E-008  atm-m3/mole
   Group Method:   3.79E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.733E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (exp database)
  Log Kaw used:  -5.769  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.589
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7390
   Biowin2 (Non-Linear Model)     :   0.8435
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5179  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5051  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0974
   Biowin6 (MITI Non-Linear Model):   0.0452
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6729
 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):  0.00131 Pa (9.83E-006 mm Hg)
  Log Koa (Koawin est  ): 10.589
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00229 
       Octanol/air (Koa) model:  0.00953 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0764 
       Mackay model           :  0.155 
       Octanol/air (Koa) model:  0.433 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.8914 E-12 cm3/molecule-sec
      Half-Life =     1.355 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.265 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.116 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.71E+004
      Log Koc:  4.673 

 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 = 3.011 (BCF = 1027)
       log Kow used: 4.82 (expkow database)

 Volatilization from Water:
    Henry LC:  3.79E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  2.35E+004  hours   (979 days)
    Half-Life from Model Lake : 2.564E+005  hours   (1.069E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              71.19  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.56  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       0.183           32.5         1000       
   Water     9.91            900          1000       
   Soil      74.6            1.8e+003     1000       
   Sediment  15.3            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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