ChemSpider 2D Image | 3,5-Diphenyl-2-pyridinamine | C17H14N2

3,5-Diphenyl-2-pyridinamine

  • Molecular FormulaC17H14N2
  • Average mass246.307 Da
  • Monoisotopic mass246.115692 Da
  • ChemSpider ID9747097

More details:






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

2-Pyridinamine, 3,5-diphenyl- [ACD/Index Name]
3,5-Diphenyl-2-pyridinamin [German] [ACD/IUPAC Name]
3,5-Diphenyl-2-pyridinamine [ACD/IUPAC Name]
3,5-Diphényl-2-pyridinamine [French] [ACD/IUPAC Name]
2-Amino-3,5-diphenylpyridine
3,5-Diphenylpyridin-2-amine
3,5-Diphenyl-pyridin-2-ylamine
726138-31-4 [RN]
MFCD11044261

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

Density: 1.1±0.1 g/cm3
Boiling Point: 406.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.9±3.0 kJ/mol
Flash Point: 228.8±14.5 °C
Index of Refraction: 1.641
Molar Refractivity: 77.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.83
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 364.04
ACD/KOC (pH 5.5): 1809.89
ACD/LogD (pH 7.4): 4.21
ACD/BCF (pH 7.4): 922.54
ACD/KOC (pH 7.4): 4586.56
Polar Surface Area: 39 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 215.5±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.42E-008  (Modified Grain method)
    Subcooled liquid VP: 1.45E-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):  8.494
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  129.12 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.068E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -9.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.281
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4981
   Biowin2 (Non-Linear Model)     :   0.3927
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3497  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3750  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1132
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4905
 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):  0.000193 Pa (1.45E-006 mm Hg)
  Log Koa (Koawin est  ): 13.281
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0155 
       Octanol/air (Koa) model:  4.69 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.359 
       Mackay model           :  0.554 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.6041 E-12 cm3/molecule-sec
      Half-Life =     1.243 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.917 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.457 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.523E+004
      Log Koc:  4.814 

 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 = 2.424 (BCF = 265.7)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.251E+007  hours   (2.605E+006 days)
    Half-Life from Model Lake : 6.819E+008  hours   (2.841E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       0.00018         29.8         1000       
   Water     10.9            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  2.95            8.1e+003     0          
     Persistence Time: 1.9e+003 hr




                    

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