ChemSpider 2D Image | N'-Ethyl-N,N-dimethyl-6-[(6-propoxy-3-pyridazinyl)oxy]-1,3,5-triazine-2,4-diamine | C14H21N7O2

N'-Ethyl-N,N-dimethyl-6-[(6-propoxy-3-pyridazinyl)oxy]-1,3,5-triazine-2,4-diamine

  • Molecular FormulaC14H21N7O2
  • Average mass319.362 Da
  • Monoisotopic mass319.175659 Da
  • ChemSpider ID2408735

More details:

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

1,3,5-Triazine-2,4-diamine, N4-ethyl-N2,N2-dimethyl-6-[(6-propoxy-3-pyridazinyl)oxy]- [ACD/Index Name]
N'-Ethyl-N,N-dimethyl-6-[(6-propoxy-3-pyridazinyl)oxy]-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
N'-Ethyl-N,N-dimethyl-6-[(6-propoxy-3-pyridazinyl)oxy]-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
N'-Éthyl-N,N-diméthyl-6-[(6-propoxy-3-pyridazinyl)oxy]-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
4-N-ethyl-2-N,2-N-dimethyl-6-(6-propoxypyridazin-3-yl)oxy-1,3,5-triazine-2,4-diamine
664993-04-8 [RN]
AC1MKGAW
AGN-PC-0KPXLY
AKOS000566118
DOQZXTDUWXGOAK-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AL-281/41808266 [DBID]
BAS 07566919 [DBID]
ZINC02117773 [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: 545.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.4±3.0 kJ/mol
    Flash Point: 283.7±32.9 °C
    Index of Refraction: 1.597
    Molar Refractivity: 87.7±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.28
    ACD/LogD (pH 5.5): 1.34
    ACD/BCF (pH 5.5): 6.09
    ACD/KOC (pH 5.5): 126.43
    ACD/LogD (pH 7.4): 1.34
    ACD/BCF (pH 7.4): 6.17
    ACD/KOC (pH 7.4): 128.00
    Polar Surface Area: 98 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 56.9±3.0 dyne/cm
    Molar Volume: 257.1±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-009  (Modified Grain method)
    Subcooled liquid VP: 1.21E-007 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):  13.45
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.664 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.46E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.280E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -8.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.908
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4298
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7416  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0873  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1931
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6700
 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):  1.61E-005 Pa (1.21E-007 mm Hg)
  Log Koa (Koawin est  ): 11.908
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.186 
       Octanol/air (Koa) model:  0.199 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.87 
       Mackay model           :  0.937 
       Octanol/air (Koa) model:  0.941 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.7664 E-12 cm3/molecule-sec
      Half-Life =     0.432 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.183 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.904 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  241
      Log Koc:  2.382 

 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 = 1.546 (BCF = 35.2)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  6.46E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.62E+007  hours   (6.749E+005 days)
    Half-Life from Model Lake : 1.767E+008  hours   (7.362E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       0.00127         10.4         1000       
   Water     5.31            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  0.361           3.89e+004    0          
     Persistence Time: 7.22e+003 hr

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