ChemSpider 2D Image | Methyl 4-{[4-(dimethylamino)-6-(methylsulfanyl)-1,3,5-triazin-2-yl]oxy}benzoate | C14H16N4O3S

Methyl 4-{[4-(dimethylamino)-6-(methylsulfanyl)-1,3,5-triazin-2-yl]oxy}benzoate

  • Molecular FormulaC14H16N4O3S
  • Average mass320.367 Da
  • Monoisotopic mass320.094299 Da
  • ChemSpider ID622401

More details:

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

4-{[4-(Diméthylamino)-6-(méthylsulfanyl)-1,3,5-triazin-2-yl]oxy}benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[4-(dimethylamino)-6-(methylthio)-1,3,5-triazin-2-yl]oxy]-, methyl ester [ACD/Index Name]
Methyl 4-{[4-(dimethylamino)-6-(methylsulfanyl)-1,3,5-triazin-2-yl]oxy}benzoate [ACD/IUPAC Name]
Methyl-4-{[4-(dimethylamino)-6-(methylsulfanyl)-1,3,5-triazin-2-yl]oxy}benzoat [German] [ACD/IUPAC Name]
354550-56-4 [RN]
methyl 4-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate
methyl 4-{[4-(dimethylamino)-6-(methylthio)-1,3,5-triazin-2-yl]oxy}benzoate

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

AL-281/15328174 [DBID]
ChemDiv1_007617 [DBID]
ZINC00107359 [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: 505.0±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.5±3.0 kJ/mol
    Flash Point: 259.2±30.7 °C
    Index of Refraction: 1.615
    Molar Refractivity: 83.5±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.22
    ACD/LogD (pH 5.5): 2.66
    ACD/BCF (pH 5.5): 62.41
    ACD/KOC (pH 5.5): 670.83
    ACD/LogD (pH 7.4): 2.66
    ACD/BCF (pH 7.4): 62.43
    ACD/KOC (pH 7.4): 671.03
    Polar Surface Area: 103 Å2
    Polarizability: 33.1±0.5 10-24cm3
    Surface Tension: 66.7±5.0 dyne/cm
    Molar Volume: 239.3±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) =  3.87
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  427.73  (Adapted Stein & Brown method)
        Melting Pt (deg C):  178.84  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.39E-008  (Modified Grain method)
        Subcooled liquid VP: 1.74E-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):  4.641
           log Kow used: 3.87 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  572.24 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.93E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.987E-009 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.87  (KowWin est)
      Log Kaw used:  -5.392  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.262
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7054
       Biowin2 (Non-Linear Model)     :   0.0407
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0726  (months      )
       Biowin4 (Primary Survey Model) :   3.3461  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3645
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.6672
     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):  0.000232 Pa (1.74E-006 mm Hg)
      Log Koa (Koawin est  ): 9.262
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0129 
           Octanol/air (Koa) model:  0.000449 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.318 
           Mackay model           :  0.508 
           Octanol/air (Koa) model:  0.0347 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   5.5397 E-12 cm3/molecule-sec
          Half-Life =     1.931 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    23.169 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.413 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  310.5
          Log Koc:  2.492 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  3.458E-002  L/mol-sec
      Kb Half-Life at pH 8:     231.997  days   
      Kb Half-Life at pH 7:       6.352  years  
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.958 (BCF = 90.76)
           log Kow used: 3.87 (estimated)
     Volatilization from Water:
        Henry LC:  9.93E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.056E+004  hours   (439.8 days)
        Half-Life from Model Lake : 1.153E+005  hours   (4804 days)
     Removal In Wastewater Treatment:
        Total removal:              24.50  percent
        Total biodegradation:        0.28  percent
        Total sludge adsorption:    24.22  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       0.274           46.3         1000       
       Water     10.4            1.44e+003    1000       
       Soil      87.1            2.88e+003    1000       
       Sediment  2.26            1.3e+004     0          
         Persistence Time: 2.31e+003 hr

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