ChemSpider 2D Image | 4-{[6-(Benzyloxy)-3-pyridazinyl]oxy}-N,N-dimethyl-6-(1-pyrrolidinyl)-1,3,5-triazin-2-amine | C20H23N7O2

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

  • Molecular FormulaC20H23N7O2
  • Average mass393.442 Da
  • Monoisotopic mass393.191315 Da
  • ChemSpider ID4984903

More details:

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

1,3,5-Triazin-2-amine, N,N-dimethyl-4-[[6-(phenylmethoxy)-3-pyridazinyl]oxy]-6-(1-pyrrolidinyl)- [ACD/Index Name]
4-{[6-(Benzyloxy)-3-pyridazinyl]oxy}-N,N-dimethyl-6-(1-pyrrolidinyl)-1,3,5-triazin-2-amin [German] [ACD/IUPAC Name]
4-{[6-(Benzyloxy)-3-pyridazinyl]oxy}-N,N-dimethyl-6-(1-pyrrolidinyl)-1,3,5-triazin-2-amine [ACD/IUPAC Name]
4-{[6-(Benzyloxy)-3-pyridazinyl]oxy}-N,N-diméthyl-6-(1-pyrrolidinyl)-1,3,5-triazin-2-amine [French] [ACD/IUPAC Name]
[4-(6-Benzyloxy-pyridazin-3-yloxy)-6-pyrrolidin-1-yl-[1,3,5]triazin-2-yl]-dimethyl-amine
4-{[6-(benzyloxy)pyridazin-3-yl]oxy}-N,N-dimethyl-6-(pyrrolidin-1-yl)-1,3,5-triazin-2-amine
876900-62-8 [RN]
dimethyl{6-[6-(phenylmethoxy)pyridazin-3-yloxy]-4-pyrrolidinyl(1,3,5-triazin-2-yl)}amine
N,N-dimethyl-4-(6-phenylmethoxypyridazin-3-yl)oxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine

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

BAS 12326219 [DBID]
ZINC05016902 [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: 644.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.1±3.0 kJ/mol
    Flash Point: 343.5±34.3 °C
    Index of Refraction: 1.637
    Molar Refractivity: 108.8±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.51
    ACD/LogD (pH 5.5): 2.27
    ACD/BCF (pH 5.5): 31.09
    ACD/KOC (pH 5.5): 403.96
    ACD/LogD (pH 7.4): 2.28
    ACD/BCF (pH 7.4): 32.03
    ACD/KOC (pH 7.4): 416.17
    Polar Surface Area: 89 Å2
    Polarizability: 43.1±0.5 10-24cm3
    Surface Tension: 67.0±3.0 dyne/cm
    Molar Volume: 303.4±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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.35E-012  (Modified Grain method)
    Subcooled liquid VP: 9.09E-010 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):  0.186
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10416 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.211E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -8.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.818
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5512
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4800  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8057  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0392
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1322
 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):  1.21E-007 Pa (9.09E-010 mm Hg)
  Log Koa (Koawin est  ): 13.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.8 
       Octanol/air (Koa) model:  16.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.4955 E-12 cm3/molecule-sec
      Half-Life =     0.340 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.075 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7596
      Log Koc:  3.881 

 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 = 2.818 (BCF = 658)
       log Kow used: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  3.55E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.271E+007  hours   (1.363E+006 days)
    Half-Life from Model Lake : 3.569E+008  hours   (1.487E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              77.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.38  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       0.0272          8.15         1000       
   Water     3.61            4.32e+003    1000       
   Soil      79.6            8.64e+003    1000       
   Sediment  16.8            3.89e+004    0          
     Persistence Time: 7.25e+003 hr

    Click to predict properties on the Chemicalize site


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