ChemSpider 2D Image | N-(4-{[3-(5,7-Dimethyl[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)propyl]sulfamoyl}phenyl)acetamide | C18H22N6O3S

N-(4-{[3-(5,7-Dimethyl[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)propyl]sulfamoyl}phenyl)acetamide

  • Molecular FormulaC18H22N6O3S
  • Average mass402.471 Da
  • Monoisotopic mass402.147400 Da
  • ChemSpider ID21364385

More details:






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

Acetamide, N-[4-[[[3-(5,7-dimethyl-1,2,4-triazolo[4,3-a]pyrimidin-3-yl)propyl]amino]sulfonyl]phenyl]- [ACD/Index Name]
N-(4-{[3-(5,7-Dimethyl[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)propyl]sulfamoyl}phenyl)acetamid [German] [ACD/IUPAC Name]
N-(4-{[3-(5,7-Dimethyl[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)propyl]sulfamoyl}phenyl)acetamide [ACD/IUPAC Name]
N-(4-{[3-(5,7-Diméthyl[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)propyl]sulfamoyl}phényl)acétamide [French] [ACD/IUPAC Name]
1010917-06-2 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI)
N-[4-({[3-(5,7-dimethyl[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)propyl]amino}sulfonyl)phenyl]acetamide
N-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)propylsulfamoyl]phenyl]acetamide
N-{4-[3-(5,7-Dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-propylsulfamoyl]-phenyl}-acetamide

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.672
    Molar Refractivity: 107.1±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.34
    ACD/LogD (pH 5.5): 1.12
    ACD/BCF (pH 5.5): 4.16
    ACD/KOC (pH 5.5): 96.64
    ACD/LogD (pH 7.4): 1.12
    ACD/BCF (pH 7.4): 4.17
    ACD/KOC (pH 7.4): 96.65
    Polar Surface Area: 127 Å2
    Polarizability: 42.5±0.5 10-24cm3
    Surface Tension: 55.9±7.0 dyne/cm
    Molar Volume: 286.0±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) =  2.35
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  622.86  (Adapted Stein & Brown method)
        Melting Pt (deg C):  269.99  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.77E-014  (Modified Grain method)
        Subcooled liquid VP: 1.86E-011 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):  29.18
           log Kow used: 2.35 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2024 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.30E-019  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.842E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.35  (KowWin est)
      Log Kaw used:  -17.275  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  19.625
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9301
       Biowin2 (Non-Linear Model)     :   0.8476
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0310  (months      )
       Biowin4 (Primary Survey Model) :   3.2669  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1910
       Biowin6 (MITI Non-Linear Model):   0.0019
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.1019
     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):  2.48E-009 Pa (1.86E-011 mm Hg)
      Log Koa (Koawin est  ): 19.625
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.21E+003 
           Octanol/air (Koa) model:  1.04E+007 
       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 =  21.8426 E-12 cm3/molecule-sec
          Half-Life =     0.490 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     5.876 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    :  1.247E+004
          Log Koc:  4.096 
    
     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 = 1.108 (BCF = 12.84)
           log Kow used: 2.35 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.3E-019 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 9.035E+015  hours   (3.765E+014 days)
        Half-Life from Model Lake : 9.857E+016  hours   (4.107E+015 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.73  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.64  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       7.15e-008       11.8         1000       
       Water     16.7            1.44e+003    1000       
       Soil      83.2            2.88e+003    1000       
       Sediment  0.109           1.3e+004     0          
         Persistence Time: 2.23e+003 hr
    
    
    
    
                        

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