ChemSpider 2D Image | 1,1-Di(2-pyridinyl)-N,N'-di(8-quinolinyl)methanediamine | C29H22N6

1,1-Di(2-pyridinyl)-N,N'-di(8-quinolinyl)methanediamine

  • Molecular FormulaC29H22N6
  • Average mass454.525 Da
  • Monoisotopic mass454.190582 Da
  • ChemSpider ID118069

More details:

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

1,1-Di(2-pyridinyl)-N,N'-di(8-quinoléinyl)méthanediamine [French] [ACD/IUPAC Name]
1,1-Di(2-pyridinyl)-N,N'-di(8-quinolinyl)methanediamine [ACD/IUPAC Name]
Methanediamine, 1,1-di-2-pyridinyl-N,N'-di-8-quinolinyl- [ACD/Index Name]
N,N'-Di(8-chinolinyl)-1,1-di(2-pyridinyl)methandiamin [German] [ACD/IUPAC Name]
82358-78-9 [RN]
DI(PYRIDIN-2-YL)-N,N-DI((8-QUINOLYL)AMINO)METHANE
DPQAM

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

Density: 1.3±0.1 g/cm3
Boiling Point: 691.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.3±3.0 kJ/mol
Flash Point: 372.1±31.5 °C
Index of Refraction: 1.777
Molar Refractivity: 141.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.54
ACD/LogD (pH 5.5): 4.34
ACD/BCF (pH 5.5): 1062.47
ACD/KOC (pH 5.5): 4594.95
ACD/LogD (pH 7.4): 4.49
ACD/BCF (pH 7.4): 1528.20
ACD/KOC (pH 7.4): 6609.13
Polar Surface Area: 76 Å2
Polarizability: 56.1±0.5 10-24cm3
Surface Tension: 71.1±3.0 dyne/cm
Molar Volume: 338.5±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) =  5.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.84E-015  (Modified Grain method)
    Subcooled liquid VP: 4.59E-012 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):  0.002948
       log Kow used: 5.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0031455 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.388E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.35  (KowWin est)
  Log Kaw used:  -21.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.602
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4294
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2843  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7843  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7905
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6803
 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):  6.12E-010 Pa (4.59E-012 mm Hg)
  Log Koa (Koawin est  ): 26.602
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.9E+003 
       Octanol/air (Koa) model:  9.82E+013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.6303 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.637 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.902E+009
      Log Koc:  9.591 

 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 = 3.416 (BCF = 2606)
       log Kow used: 5.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.111E+019  hours   (3.796E+018 days)
    Half-Life from Model Lake :  9.94E+020  hours   (4.141E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              86.07  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.34  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       6.89e-012       1.27         1000       
   Water     2.26            4.32e+003    1000       
   Soil      74.6            8.64e+003    1000       
   Sediment  23.1            3.89e+004    0          
     Persistence Time: 1.05e+004 hr

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