ChemSpider 2D Image | 6-{[4-(Isobutylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy}pyridazin-3-ol | C12H16N6O3

6-{[4-(Isobutylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy}pyridazin-3-ol

  • Molecular FormulaC12H16N6O3
  • Average mass292.294 Da
  • Monoisotopic mass292.128387 Da
  • ChemSpider ID4101417

More details:

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

3(2H)-Pyridazinone, 6-[[4-methoxy-6-[(2-methylpropyl)amino]-1,3,5-triazin-2-yl]oxy]- [ACD/Index Name]
3-pyridazinol, 6-[[4-methoxy-6-[(2-methylpropyl)amino]-1,3,5-triazin-2-yl]oxy]-
6-{[4-(Isobutylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy}-3(2H)-pyridazinon [German] [ACD/IUPAC Name]
6-{[4-(Isobutylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy}-3(2H)-pyridazinone [ACD/IUPAC Name]
6-{[4-(Isobutylamino)-6-méthoxy-1,3,5-triazin-2-yl]oxy}-3(2H)-pyridazinone [French] [ACD/IUPAC Name]
6-{[4-(Isobutylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy}pyridazin-3-ol
6-({4-methoxy-6-[(2-methylpropyl)amino]-1,3,5-triazin-2-yl}oxy)pyridazin-3-ol
6-{4-methoxy-6-[(2-methylpropyl)amino]-1,3,5-triazin-2-yloxy}pyridazin-3-ol

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

A3616/0153308 [DBID]
ZINC03644981 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.644
Molar Refractivity: 74.1±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.50
ACD/LogD (pH 5.5): 0.65
ACD/BCF (pH 5.5): 1.84
ACD/KOC (pH 5.5): 53.79
ACD/LogD (pH 7.4): 0.65
ACD/BCF (pH 7.4): 1.83
ACD/KOC (pH 7.4): 53.56
Polar Surface Area: 111 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 51.4±7.0 dyne/cm
Molar Volume: 204.7±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-010  (Modified Grain method)
    Subcooled liquid VP: 1.29E-008 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):  54.19
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20433 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.878E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -10.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.797
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5161
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1143  (months      )
   Biowin4 (Primary Survey Model) :   3.3372  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0093
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1324
 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):  1.72E-006 Pa (1.29E-008 mm Hg)
  Log Koa (Koawin est  ): 13.797
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74 
       Octanol/air (Koa) model:  15.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.1983 E-12 cm3/molecule-sec
      Half-Life =     0.343 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.114 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): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  167.2
      Log Koc:  2.223 

 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 = 1.144 (BCF = 13.93)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.972E+009  hours   (1.655E+008 days)
    Half-Life from Model Lake : 4.333E+010  hours   (1.806E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       0.000132        7.82         1000       
   Water     11.8            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  0.191           1.3e+004     0          
     Persistence Time: 2.58e+003 hr

Click to predict properties on the Chemicalize site


Advertisement