ChemSpider 2D Image | N-(4-{[5-(3-Pyridinylmethyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]sulfamoyl}phenyl)acetamide | C17H20N6O3S

N-(4-{[5-(3-Pyridinylmethyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]sulfamoyl}phenyl)acetamide

  • Molecular FormulaC17H20N6O3S
  • Average mass388.444 Da
  • Monoisotopic mass388.131744 Da
  • ChemSpider ID12210100

More details:

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

Acetamide, N-[4-[[[1,4,5,6-tetrahydro-5-(3-pyridinylmethyl)-1,3,5-triazin-2-yl]amino]sulfonyl]phenyl]- [ACD/Index Name]
N-(4-{[5-(3-Pyridinylmethyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]sulfamoyl}phenyl)acetamid [German] [ACD/IUPAC Name]
N-(4-{[5-(3-Pyridinylmethyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]sulfamoyl}phenyl)acetamide [ACD/IUPAC Name]
N-(4-{[5-(3-Pyridinylméthyl)-1,4,5,6-tétrahydro-1,3,5-triazin-2-yl]sulfamoyl}phényl)acétamide [French] [ACD/IUPAC Name]
903438-10-8 [RN]
N-(4-{[5-(pyridin-3-ylmethyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]sulfamoyl}phenyl)acetamide
N-[4-({[5-(pyridin-3-ylmethyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]amino}sulfonyl)phenyl]acetamide
N-[4-(5-Pyridin-3-ylmethyl-1,4,5,6-tetrahydro-[1,3,5]triazin-2-ylsulfamoyl)-phenyl]-acetamide
N-[4-[[3-(pyridin-3-ylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfamoyl]phenyl]acetamide
N1-[4-({[5-(3-pyridylmethyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]amino}sulfonyl)phenyl]acetamide

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.682
    Molar Refractivity: 102.9±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: -0.85
    ACD/LogD (pH 5.5): -0.41
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 12.82
    ACD/LogD (pH 7.4): -0.31
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 16.10
    Polar Surface Area: 124 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 60.8±7.0 dyne/cm
    Molar Volume: 271.7±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) =  -1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  685.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.46E-016  (Modified Grain method)
    Subcooled liquid VP: 3.99E-013 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):  7.269e+004
       log Kow used: -1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   2.75E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.433E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.54  (KowWin est)
  Log Kaw used:  -17.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.409
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4129
   Biowin2 (Non-Linear Model)     :   0.0247
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8176  (months      )
   Biowin4 (Primary Survey Model) :   3.1860  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3853
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2560
 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):  5.32E-011 Pa (3.99E-013 mm Hg)
  Log Koa (Koawin est  ): 16.409
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.64E+004 
       Octanol/air (Koa) model:  6.3E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.8300 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.556 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    :  1.82E+004
      Log Koc:  4.260 

 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: -1.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.75E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.196E+016  hours   (1.748E+015 days)
    Half-Life from Model Lake : 4.578E+017  hours   (1.907E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.61e-006       1.11         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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