ChemSpider 2D Image | 4-{[6-(Benzyloxy)-3-pyridazinyl]oxy}-N-(4-methylphenyl)-6-(4-morpholinyl)-1,3,5-triazin-2-amine | C25H25N7O3

4-{[6-(Benzyloxy)-3-pyridazinyl]oxy}-N-(4-methylphenyl)-6-(4-morpholinyl)-1,3,5-triazin-2-amine

  • Molecular FormulaC25H25N7O3
  • Average mass471.511 Da
  • Monoisotopic mass471.201874 Da
  • ChemSpider ID2255474

More details:






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

1,3,5-Triazin-2-amine, N-(4-methylphenyl)-4-(4-morpholinyl)-6-[[6-(phenylmethoxy)-3-pyridazinyl]oxy]- [ACD/Index Name]
4-{[6-(Benzyloxy)-3-pyridazinyl]oxy}-N-(4-methylphenyl)-6-(4-morpholinyl)-1,3,5-triazin-2-amin [German] [ACD/IUPAC Name]
4-{[6-(Benzyloxy)-3-pyridazinyl]oxy}-N-(4-methylphenyl)-6-(4-morpholinyl)-1,3,5-triazin-2-amine [ACD/IUPAC Name]
4-{[6-(Benzyloxy)-3-pyridazinyl]oxy}-N-(4-méthylphényl)-6-(4-morpholinyl)-1,3,5-triazin-2-amine [French] [ACD/IUPAC Name]

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

MLS000100341 [DBID]
SMR000082637 [DBID]
ZINC01070330 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 736.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.5±3.0 kJ/mol
Flash Point: 399.3±35.7 °C
Index of Refraction: 1.652
Molar Refractivity: 130.3±0.3 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 2.77
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 212.03
ACD/KOC (pH 5.5): 1523.06
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 257.10
ACD/KOC (pH 7.4): 1846.82
Polar Surface Area: 107 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 67.6±3.0 dyne/cm
Molar Volume: 356.5±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) =  5.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  656.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.06E-015  (Modified Grain method)
    Subcooled liquid VP: 2.38E-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):  0.02683
       log Kow used: 5.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.030803 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.24E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.076E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.40  (KowWin est)
  Log Kaw used:  -12.761  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.161
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1928
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3438  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7944  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2693
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1868
 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):  3.17E-010 Pa (2.38E-012 mm Hg)
  Log Koa (Koawin est  ): 18.161
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.45E+003 
       Octanol/air (Koa) model:  3.56E+005 
   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 = 268.0919 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.726 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    :  3.023E+004
      Log Koc:  4.480 

 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 = 3.135 (BCF = 1365)
       log Kow used: 5.40 (estimated)

 Volatilization from Water:
    Henry LC:  4.24E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.998E+011  hours   (1.249E+010 days)
    Half-Life from Model Lake : 3.271E+012  hours   (1.363E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              86.88  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.15  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       0.00252         0.958        1000       
   Water     2.52            4.32e+003    1000       
   Soil      69              8.64e+003    1000       
   Sediment  28.5            3.89e+004    0          
     Persistence Time: 8.79e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement