ChemSpider 2D Image | N-({5-Amino-1-[(4-methoxyphenyl)sulfonyl]-1H-1,2,4-triazol-3-yl}methyl)-4-methoxybenzenesulfonamide | C17H19N5O6S2

N-({5-Amino-1-[(4-methoxyphenyl)sulfonyl]-1H-1,2,4-triazol-3-yl}methyl)-4-methoxybenzenesulfonamide

  • Molecular FormulaC17H19N5O6S2
  • Average mass453.493 Da
  • Monoisotopic mass453.077667 Da
  • ChemSpider ID20300894

More details:

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

Benzenesulfonamide, N-[[5-amino-1-[(4-methoxyphenyl)sulfonyl]-1H-1,2,4-triazol-3-yl]methyl]-4-methoxy- [ACD/Index Name]
N-({5-Amino-1-[(4-methoxyphenyl)sulfonyl]-1H-1,2,4-triazol-3-yl}methyl)-4-methoxybenzenesulfonamide [ACD/IUPAC Name]
N-({5-Amino-1-[(4-méthoxyphényl)sulfonyl]-1H-1,2,4-triazol-3-yl}méthyl)-4-méthoxybenzènesulfonamide [French] [ACD/IUPAC Name]
N-({5-Amino-1-[(4-methoxyphenyl)sulfonyl]-1H-1,2,4-triazol-3-yl}methyl)-4-methoxybenzolsulfonamid [German] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 725.5±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 105.9±3.0 kJ/mol
Flash Point: 392.6±35.7 °C
Index of Refraction: 1.673
Molar Refractivity: 110.2±0.5 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 2.21
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 8.26
ACD/KOC (pH 5.5): 157.66
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 7.10
ACD/KOC (pH 7.4): 135.46
Polar Surface Area: 172 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 64.2±7.0 dyne/cm
Molar Volume: 294.1±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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.9E-015  (Modified Grain method)
    Subcooled liquid VP: 5.17E-012 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):  66.19
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  645.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.47E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.122E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -18.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.075
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5617
   Biowin2 (Non-Linear Model)     :   0.3013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9458  (months      )
   Biowin4 (Primary Survey Model) :   3.2393  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3934
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0156
 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):  6.89E-010 Pa (5.17E-012 mm Hg)
  Log Koa (Koawin est  ): 20.075
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.35E+003 
       Octanol/air (Koa) model:  2.92E+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 =  19.6404 E-12 cm3/molecule-sec
      Half-Life =     0.545 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.535 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    :  1.477E+004
      Log Koc:  4.169 

 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 = 3.159)
       log Kow used: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  7.47E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.669E+017  hours   (6.954E+015 days)
    Half-Life from Model Lake : 1.821E+018  hours   (7.587E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       2.29e-008       13.1         1000       
   Water     33.3            1.44e+003    1000       
   Soil      66.6            2.88e+003    1000       
   Sediment  0.0886          1.3e+004     0          
     Persistence Time: 1.53e+003 hr

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