ChemSpider 2D Image | 4-[(6-Ethoxy-3-pyridazinyl)oxy]-N-isobutyl-6-(4-morpholinyl)-1,3,5-triazin-2-amine | C17H25N7O3

4-[(6-Ethoxy-3-pyridazinyl)oxy]-N-isobutyl-6-(4-morpholinyl)-1,3,5-triazin-2-amine

  • Molecular FormulaC17H25N7O3
  • Average mass375.426 Da
  • Monoisotopic mass375.201874 Da
  • ChemSpider ID4922776

More details:

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

1,3,5-Triazin-2-amine, 4-[(6-ethoxy-3-pyridazinyl)oxy]-N-(2-methylpropyl)-6-(4-morpholinyl)- [ACD/Index Name]
4-[(6-Ethoxy-3-pyridazinyl)oxy]-N-isobutyl-6-(4-morpholinyl)-1,3,5-triazin-2-amin [German] [ACD/IUPAC Name]
4-[(6-Ethoxy-3-pyridazinyl)oxy]-N-isobutyl-6-(4-morpholinyl)-1,3,5-triazin-2-amine [ACD/IUPAC Name]
4-[(6-Éthoxy-3-pyridazinyl)oxy]-N-isobutyl-6-(4-morpholinyl)-1,3,5-triazin-2-amine [French] [ACD/IUPAC Name]
4-[(6-ethoxypyridazin-3-yl)oxy]-N-(2-methylpropyl)-6-(morpholin-4-yl)-1,3,5-triazin-2-amine

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

NCGC00101646-01 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 616.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.4±3.0 kJ/mol
Flash Point: 326.3±34.3 °C
Index of Refraction: 1.581
Molar Refractivity: 99.7±0.3 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 0.85
ACD/LogD (pH 5.5): 1.21
ACD/BCF (pH 5.5): 4.48
ACD/KOC (pH 5.5): 91.79
ACD/LogD (pH 7.4): 1.37
ACD/BCF (pH 7.4): 6.42
ACD/KOC (pH 7.4): 131.49
Polar Surface Area: 107 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 60.5±3.0 dyne/cm
Molar Volume: 299.3±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.81E-011  (Modified Grain method)
    Subcooled liquid VP: 5.39E-009 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):  5.816
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.717 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.88E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.236E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -10.619  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.979
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0558
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6090  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9967  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0062
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5196
 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):  7.19E-007 Pa (5.39E-009 mm Hg)
  Log Koa (Koawin est  ): 13.979
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.17 
       Octanol/air (Koa) model:  23.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.3364 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.319 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  155
      Log Koc:  2.190 

 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 = 1.570 (BCF = 37.17)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  5.88E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.929E+009  hours   (8.039E+007 days)
    Half-Life from Model Lake : 2.105E+010  hours   (8.77E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       0.000266        2.64         1000       
   Water     5.21            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  0.384           3.89e+004    0          
     Persistence Time: 7.3e+003 hr

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