ChemSpider 2D Image | 6-[(6-Ethoxy-3-pyridazinyl)oxy]-N-ethyl-N'-isopropyl-1,3,5-triazine-2,4-diamine | C14H21N7O2

6-[(6-Ethoxy-3-pyridazinyl)oxy]-N-ethyl-N'-isopropyl-1,3,5-triazine-2,4-diamine

  • Molecular FormulaC14H21N7O2
  • Average mass319.362 Da
  • Monoisotopic mass319.175659 Da
  • ChemSpider ID2186843

More details:

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

1,3,5-Triazine-2,4-diamine, 6-[(6-ethoxy-3-pyridazinyl)oxy]-N2-ethyl-N4-(1-methylethyl)- [ACD/Index Name]
6-[(6-Ethoxy-3-pyridazinyl)oxy]-N-ethyl-N'-isopropyl-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
6-[(6-Ethoxy-3-pyridazinyl)oxy]-N-ethyl-N'-isopropyl-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
6-[(6-Éthoxy-3-pyridazinyl)oxy]-N-éthyl-N'-isopropyl-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
6-(6-Ethoxy-pyridazin-3-yloxy)-N-ethyl-N'-isopropyl-[1,3,5]triazine-2,4-diamine
6-[(6-ethoxypyridazin-3-yl)oxy]-N2-ethyl-N4-(propan-2-yl)-1,3,5-triazine-2,4-diamine
6-[(6-ethoxypyridazin-3-yl)oxy]-N-ethyl-N'-(propan-2-yl)-1,3,5-triazine-2,4-diamine

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

BAS 04054836 [DBID]
ChemDiv1_010133 [DBID]
ZINC00072787 [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: 551.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.1±3.0 kJ/mol
Flash Point: 287.0±32.9 °C
Index of Refraction: 1.601
Molar Refractivity: 87.5±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.66
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 24.49
ACD/KOC (pH 5.5): 343.21
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 24.56
ACD/KOC (pH 7.4): 344.13
Polar Surface Area: 107 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 56.4±3.0 dyne/cm
Molar Volume: 255.5±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-009  (Modified Grain method)
    Subcooled liquid VP: 9.9E-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):  17.36
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7759 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.19E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.219E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -9.766  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.966
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4014
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8614  (months      )
   Biowin4 (Primary Survey Model) :   3.2669  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0202
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0648
 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):  1.32E-005 Pa (9.9E-008 mm Hg)
  Log Koa (Koawin est  ): 12.966
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.227 
       Octanol/air (Koa) model:  2.27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.891 
       Mackay model           :  0.948 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.3426 E-12 cm3/molecule-sec
      Half-Life =     0.294 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.532 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.92 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  314.2
      Log Koc:  2.497 

 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 = 1.447 (BCF = 27.97)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  4.19E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.497E+008  hours   (1.04E+007 days)
    Half-Life from Model Lake : 2.724E+009  hours   (1.135E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       0.000268        7.06         1000       
   Water     9.93            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.403           1.3e+004     0          
     Persistence Time: 2.75e+003 hr

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