ChemSpider 2D Image | 4-Ethoxy-N,N-dimethyl-6-{[2-(4-methylphenoxy)ethyl]sulfanyl}-1,3,5-triazin-2-amine | C16H22N4O2S

4-Ethoxy-N,N-dimethyl-6-{[2-(4-methylphenoxy)ethyl]sulfanyl}-1,3,5-triazin-2-amine

  • Molecular FormulaC16H22N4O2S
  • Average mass334.436 Da
  • Monoisotopic mass334.146332 Da
  • ChemSpider ID572411

More details:

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

1,3,5-Triazin-2-amine, 4-ethoxy-N,N-dimethyl-6-[[2-(4-methylphenoxy)ethyl]thio]- [ACD/Index Name]
4-Ethoxy-N,N-dimethyl-6-{[2-(4-methylphenoxy)ethyl]sulfanyl}-1,3,5-triazin-2-amin [German] [ACD/IUPAC Name]
4-Ethoxy-N,N-dimethyl-6-{[2-(4-methylphenoxy)ethyl]sulfanyl}-1,3,5-triazin-2-amine [ACD/IUPAC Name]
4-Éthoxy-N,N-diméthyl-6-{[2-(4-méthylphénoxy)éthyl]sulfanyl}-1,3,5-triazin-2-amine [French] [ACD/IUPAC Name]
[4-Ethoxy-6-(2-p-tolyloxy-ethylsulfanyl)-[1,3,5]triazin-2-yl]-dimethyl-amine
371937-24-5 [RN]
4-ethoxy-N,N-dimethyl-6-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,5-triazin-2-amine

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

ChemDiv1_003211 [DBID]
MLS000071528 [DBID]
SMR000034205 [DBID]
ZINC02268231 [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: 511.7±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.3±3.0 kJ/mol
    Flash Point: 263.2±30.7 °C
    Index of Refraction: 1.589
    Molar Refractivity: 92.6±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.15
    ACD/LogD (pH 5.5): 3.14
    ACD/BCF (pH 5.5): 143.66
    ACD/KOC (pH 5.5): 1218.17
    ACD/LogD (pH 7.4): 3.14
    ACD/BCF (pH 7.4): 143.79
    ACD/KOC (pH 7.4): 1219.33
    Polar Surface Area: 86 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 58.1±5.0 dyne/cm
    Molar Volume: 274.8±5.0 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) =  5.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-008  (Modified Grain method)
    Subcooled liquid VP: 1.04E-006 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):  0.09954
       log Kow used: 5.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4873 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.51E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.034E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.72  (KowWin est)
  Log Kaw used:  -4.843  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.563
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7111
   Biowin2 (Non-Linear Model)     :   0.0098
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7684  (months      )
   Biowin4 (Primary Survey Model) :   3.1054  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3634
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8752
 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):  0.000139 Pa (1.04E-006 mm Hg)
  Log Koa (Koawin est  ): 10.563
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0216 
       Octanol/air (Koa) model:  0.00897 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.439 
       Mackay model           :  0.634 
       Octanol/air (Koa) model:  0.418 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.8364 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.892 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.536 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2825
      Log Koc:  3.451 

 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 = 3.387 (BCF = 2437)
       log Kow used: 5.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.51E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3052  hours   (127.2 days)
    Half-Life from Model Lake : 3.345E+004  hours   (1394 days)

 Removal In Wastewater Treatment:
    Total removal:              90.50  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.74  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       0.046           3.78         1000       
   Water     4.07            1.44e+003    1000       
   Soil      43.8            2.88e+003    1000       
   Sediment  52              1.3e+004     0          
     Persistence Time: 3.41e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement