ChemSpider 2D Image | N~4~,N~4~-Dibenzyl-N~6~-(5-quinolinyl)-4,5,6-pyrimidinetriamine | C27H24N6

N4,N4-Dibenzyl-N6-(5-quinolinyl)-4,5,6-pyrimidinetriamine

  • Molecular FormulaC27H24N6
  • Average mass432.520 Da
  • Monoisotopic mass432.206238 Da
  • ChemSpider ID12076812

More details:

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

4,5,6-Pyrimidinetriamine, N4,N4-bis(phenylmethyl)-N6-5-quinolinyl- [ACD/Index Name]
N4,N4-Dibenzyl-N6-(5-chinolinyl)-4,5,6-pyrimidintriamin [German] [ACD/IUPAC Name]
N4,N4-Dibenzyl-N6-(5-quinoléinyl)-4,5,6-pyrimidinetriamine [French] [ACD/IUPAC Name]
N4,N4-Dibenzyl-N6-(5-quinolinyl)-4,5,6-pyrimidinetriamine [ACD/IUPAC Name]
N4,N4-Dibenzyl-N6-(quinolin-5-yl)pyrimidine-4,5,6-triamine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 654.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.5±3.0 kJ/mol
Flash Point: 349.9±31.5 °C
Index of Refraction: 1.753
Molar Refractivity: 135.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.69
ACD/LogD (pH 5.5): 4.86
ACD/BCF (pH 5.5): 1828.57
ACD/KOC (pH 5.5): 4353.21
ACD/LogD (pH 7.4): 5.67
ACD/BCF (pH 7.4): 11712.83
ACD/KOC (pH 7.4): 27884.27
Polar Surface Area: 80 Å2
Polarizability: 53.6±0.5 10-24cm3
Surface Tension: 70.5±3.0 dyne/cm
Molar Volume: 330.9±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.24E-014  (Modified Grain method)
    Subcooled liquid VP: 1.64E-011 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):  1.914
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14459 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.634E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -18.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.474
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1250
   Biowin2 (Non-Linear Model)     :   0.0038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7627  (months      )
   Biowin4 (Primary Survey Model) :   2.7287  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.9465
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9950
 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):  2.19E-009 Pa (1.64E-011 mm Hg)
  Log Koa (Koawin est  ): 22.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37E+003 
       Octanol/air (Koa) model:  7.31E+009 
   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 = 261.1447 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.490 Min
   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    :  1.937E+007
      Log Koc:  7.287 

 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 = 2.006 (BCF = 101.4)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.578E+017  hours   (1.907E+016 days)
    Half-Life from Model Lake : 4.994E+018  hours   (2.081E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       1.32e-009       0.983        1000       
   Water     9.18            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.81            1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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