ChemSpider 2D Image | 6-{[6-(Allyloxy)-3-pyridazinyl]oxy}-N,N'-diisopropyl-1,3,5-triazine-2,4-diamine | C16H23N7O2

6-{[6-(Allyloxy)-3-pyridazinyl]oxy}-N,N'-diisopropyl-1,3,5-triazine-2,4-diamine

  • Molecular FormulaC16H23N7O2
  • Average mass345.400 Da
  • Monoisotopic mass345.191315 Da
  • ChemSpider ID2195117

More details:

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

1,3,5-Triazine-2,4-diamine, N2,N4-bis(1-methylethyl)-6-[[6-(2-propen-1-yloxy)-3-pyridazinyl]oxy]- [ACD/Index Name]
6-{[6-(Allyloxy)-3-pyridazinyl]oxy}-N,N'-diisopropyl-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
6-{[6-(Allyloxy)-3-pyridazinyl]oxy}-N,N'-diisopropyl-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
6-{[6-(Allyloxy)-3-pyridazinyl]oxy}-N,N'-diisopropyl-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
6-(6-Allyloxy-pyridazin-3-yloxy)-N,N'-diisopropyl-[1,3,5]triazine-2,4-diamine
6-{[6-(prop-2-en-1-yloxy)pyridazin-3-yl]oxy}-N2,N4-bis(propan-2-yl)-1,3,5-triazine-2,4-diamine
N,N'-di(propan-2-yl)-6-{[6-(prop-2-en-1-yloxy)pyridazin-3-yl]oxy}-1,3,5-triazine-2,4-diamine

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

BAS 04054886 [DBID]
ZINC04844876 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 568.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.3±3.0 kJ/mol
Flash Point: 297.5±32.9 °C
Index of Refraction: 1.595
Molar Refractivity: 96.5±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 51.85
ACD/KOC (pH 5.5): 587.15
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 51.95
ACD/KOC (pH 7.4): 588.36
Polar Surface Area: 107 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 53.0±3.0 dyne/cm
Molar Volume: 283.9±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.49E-010  (Modified Grain method)
    Subcooled liquid VP: 4.07E-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):  2.658
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.91342 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Triazines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.50E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.677E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -9.648  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.628
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3890
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8039  (months      )
   Biowin4 (Primary Survey Model) :   3.2294  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1388
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4772
 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):  5.43E-006 Pa (4.07E-008 mm Hg)
  Log Koa (Koawin est  ): 13.628
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.553 
       Octanol/air (Koa) model:  10.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.952 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.6897 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.790 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  896
      Log Koc:  2.952 

 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 = 2.041 (BCF = 110)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  5.5E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.978E+008  hours   (8.243E+006 days)
    Half-Life from Model Lake : 2.158E+009  hours   (8.993E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       0.000789        3.1          1000       
   Water     8.56            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  2.44            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

Click to predict properties on the Chemicalize site


Advertisement