ChemSpider 2D Image | 6-{[4-Amino-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy}-2-phenyl-3(2H)-pyridazinone | C15H15N7O2

6-{[4-Amino-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy}-2-phenyl-3(2H)-pyridazinone

  • Molecular FormulaC15H15N7O2
  • Average mass325.325 Da
  • Monoisotopic mass325.128723 Da
  • ChemSpider ID4992557

More details:

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

3(2H)-Pyridazinone, 6-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]-2-phenyl- [ACD/Index Name]
6-{[4-Amino-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy}-2-phenyl-3(2H)-pyridazinon [German] [ACD/IUPAC Name]
6-{[4-Amino-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy}-2-phenyl-3(2H)-pyridazinone [ACD/IUPAC Name]
6-{[4-Amino-6-(diméthylamino)-1,3,5-triazin-2-yl]oxy}-2-phényl-3(2H)-pyridazinone [French] [ACD/IUPAC Name]
6-((4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl)oxy)-2-phenylpyridazin-3(2H)-one
6-(4-Amino-6-dimethylamino-[1,3,5]triazin-2-yloxy)-2-phenyl-2H-pyridazin-3-one

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

ASN 12433908 [DBID]
ZINC05051244 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 577.5±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.4±3.0 kJ/mol
Flash Point: 303.0±25.4 °C
Index of Refraction: 1.699
Molar Refractivity: 87.9±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.39
ACD/LogD (pH 5.5): -0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 22.66
ACD/LogD (pH 7.4): -0.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 23.17
Polar Surface Area: 110 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 59.8±7.0 dyne/cm
Molar Volume: 227.8±7.0 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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.15E-011  (Modified Grain method)
    Subcooled liquid VP: 6.89E-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):  14.2
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6054 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.46E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.552E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -12.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.776
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2913
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8666  (months      )
   Biowin4 (Primary Survey Model) :   2.9294  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3271
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1600
 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):  9.19E-007 Pa (6.89E-009 mm Hg)
  Log Koa (Koawin est  ): 15.776
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.27 
       Octanol/air (Koa) model:  1.47E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.5744 E-12 cm3/molecule-sec
      Half-Life =     0.402 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.830 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3308
      Log Koc:  3.520 

 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 = 1.493 (BCF = 31.15)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  7.46E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.416E+011  hours   (5.898E+009 days)
    Half-Life from Model Lake : 1.544E+012  hours   (6.434E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       7e-006          9.1          1000       
   Water     9.75            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.459           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

Click to predict properties on the Chemicalize site


Advertisement