ChemSpider 2D Image | 4-Fluoro-N-[5-(2-phenylethyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]benzenesulfonamide | C17H19FN4O2S

4-Fluoro-N-[5-(2-phenylethyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]benzenesulfonamide

  • Molecular FormulaC17H19FN4O2S
  • Average mass362.422 Da
  • Monoisotopic mass362.121277 Da
  • ChemSpider ID21301829

More details:

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

4-Fluor-N-[5-(2-phenylethyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]benzolsulfonamid [German] [ACD/IUPAC Name]
4-Fluoro-N-[5-(2-phenylethyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]benzenesulfonamide [ACD/IUPAC Name]
4-Fluoro-N-[5-(2-phényléthyl)-1,4,5,6-tétrahydro-1,3,5-triazin-2-yl]benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 4-fluoro-N-[1,4,5,6-tetrahydro-5-(2-phenylethyl)-1,3,5-triazin-2-yl]- [ACD/Index Name]
1030504-07-4 [RN]
4-Fluoro-N-(5-phenethyl-1,4,5,6-tetrahydro-[1,3,5]triazin-2-yl)-benzenesulfonamide
4-fluoro-N-[3-(2-phenylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]benzenesulfonamide
Benzenesulfonamide, N-[1,4,5,6-tetrahydro-5-[3-(4-morpholinyl)propyl]-1,3,5-triazin-2-yl]- [ACD/Index Name]
N-[5-(3-morpholin-4-ylpropyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]benzenesulfonamide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 502.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.2±3.0 kJ/mol
    Flash Point: 257.8±32.9 °C
    Index of Refraction: 1.633
    Molar Refractivity: 96.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.83
    ACD/LogD (pH 5.5): 1.54
    ACD/BCF (pH 5.5): 7.83
    ACD/KOC (pH 5.5): 133.50
    ACD/LogD (pH 7.4): 1.73
    ACD/BCF (pH 7.4): 12.17
    ACD/KOC (pH 7.4): 207.52
    Polar Surface Area: 82 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 51.8±7.0 dyne/cm
    Molar Volume: 268.8±7.0 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) =  0.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-012  (Modified Grain method)
    Subcooled liquid VP: 4.47E-010 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):  1400
       log Kow used: 0.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3603.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.233E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.67  (KowWin est)
  Log Kaw used:  -8.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.605
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2575
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6837  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9867  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3264
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2153
 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):  5.96E-008 Pa (4.47E-010 mm Hg)
  Log Koa (Koawin est  ): 9.605
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  50.3 
       Octanol/air (Koa) model:  0.000989 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.0733 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 235.6680 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.545 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.361E+005
      Log Koc:  5.373 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.925E+007  hours   (1.635E+006 days)
    Half-Life from Model Lake : 4.281E+008  hours   (1.784E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0468          1.09         1000       
   Water     55.9            4.32e+003    1000       
   Soil      43.9            8.64e+003    1000       
   Sediment  0.115           3.89e+004    0          
     Persistence Time: 1.01e+003 hr

    Click to predict properties on the Chemicalize site


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