ChemSpider 2D Image | 4-(Dimethylsulfamoyl)-N-[3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]benzamide | C18H19N5O3S

4-(Dimethylsulfamoyl)-N-[3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]benzamide

  • Molecular FormulaC18H19N5O3S
  • Average mass385.440 Da
  • Monoisotopic mass385.120850 Da
  • ChemSpider ID4463259

More details:

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

4-(Dimethylsulfamoyl)-N-[3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]benzamid [German] [ACD/IUPAC Name]
4-(Dimethylsulfamoyl)-N-[3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]benzamide [ACD/IUPAC Name]
4-(Diméthylsulfamoyl)-N-[3-(4-méthyl-4H-1,2,4-triazol-3-yl)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-[(dimethylamino)sulfonyl]-N-[3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]- [ACD/Index Name]
{4-[(dimethylamino)sulfonyl]phenyl}-N-[3-(4-methyl(1,2,4-triazol-3-yl))phenyl]carboxamide
4-(dimethylsulfamoyl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide
4-[(dimethylamino)sulfonyl]-N-[3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]benzamide
899374-43-7 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
MFCD07022070

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

A3998/0170371 [DBID]
ZINC04769697 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.651
    Molar Refractivity: 105.0±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.91
    ACD/LogD (pH 5.5): 1.44
    ACD/BCF (pH 5.5): 7.28
    ACD/KOC (pH 5.5): 144.04
    ACD/LogD (pH 7.4): 1.44
    ACD/BCF (pH 7.4): 7.29
    ACD/KOC (pH 7.4): 144.21
    Polar Surface Area: 106 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 53.3±7.0 dyne/cm
    Molar Volume: 287.4±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) =  1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-013  (Modified Grain method)
    Subcooled liquid VP: 4.96E-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):  286
       log Kow used: 1.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  93.876 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.217E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.31  (KowWin est)
  Log Kaw used:  -14.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.368
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7742
   Biowin2 (Non-Linear Model)     :   0.5564
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2932  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4971  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2327
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8294
 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):  6.61E-009 Pa (4.96E-011 mm Hg)
  Log Koa (Koawin est  ): 15.368
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  454 
       Octanol/air (Koa) model:  573 
   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 =  24.7898 E-12 cm3/molecule-sec
      Half-Life =     0.431 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.178 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    :  1.979E+004
      Log Koc:  4.296 

 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 = 0.309 (BCF = 2.039)
       log Kow used: 1.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.371E+012  hours   (2.238E+011 days)
    Half-Life from Model Lake :  5.86E+013  hours   (2.441E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       8.38e-005       10.4         1000       
   Water     36.3            900          1000       
   Soil      63.6            1.8e+003     1000       
   Sediment  0.0839          8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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