ChemSpider 2D Image | N~2~-[(4-Methoxyphenyl)sulfonyl]-N-(4-sulfamoylphenyl)glycinamide | C15H17N3O6S2

N2-[(4-Methoxyphenyl)sulfonyl]-N-(4-sulfamoylphenyl)glycinamide

  • Molecular FormulaC15H17N3O6S2
  • Average mass399.442 Da
  • Monoisotopic mass399.055878 Da
  • ChemSpider ID1371539

More details:

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

Acetamide, N-[4-(aminosulfonyl)phenyl]-2-[[(4-methoxyphenyl)sulfonyl]amino]- [ACD/Index Name]
N2-[(4-Methoxyphenyl)sulfonyl]-N-(4-sulfamoylphenyl)glycinamid [German] [ACD/IUPAC Name]
N2-[(4-Methoxyphenyl)sulfonyl]-N-(4-sulfamoylphenyl)glycinamide [ACD/IUPAC Name]
N2-[(4-Méthoxyphényl)sulfonyl]-N-(4-sulfamoylphényl)glycinamide [French] [ACD/IUPAC Name]
2-(4-METHOXYBENZENESULFONAMIDO)-N-(4-SULFAMOYLPHENYL)ACETAMIDE
2-[(4-methoxyphenyl)sulfonylamino]-N-(4-sulfamoylphenyl)acetamide
643005-23-6 [RN]
AC1LWFT3
AGN-PC-0K8NEN
AKOS001423061
More...

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

AH-487/42143056 [DBID]
ZINC02065721 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.626
    Molar Refractivity: 95.8±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 4
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.41
    ACD/LogD (pH 5.5): 0.50
    ACD/BCF (pH 5.5): 1.41
    ACD/KOC (pH 5.5): 44.58
    ACD/LogD (pH 7.4): 0.49
    ACD/BCF (pH 7.4): 1.37
    ACD/KOC (pH 7.4): 43.34
    Polar Surface Area: 161 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 64.1±3.0 dyne/cm
    Molar Volume: 270.5±3.0 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) =  0.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  630.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-014  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  90.39
       log Kow used: 0.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1192.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.19E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.233E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.26  (KowWin est)
  Log Kaw used:  -15.532  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.792
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8994
   Biowin2 (Non-Linear Model)     :   0.9069
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2041  (months      )
   Biowin4 (Primary Survey Model) :   3.5540  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0388
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3708
 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):  1.55E-009 Pa (1.16E-011 mm Hg)
  Log Koa (Koawin est  ): 15.792
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E+003 
       Octanol/air (Koa) model:  1.52E+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 =  14.5963 E-12 cm3/molecule-sec
      Half-Life =     0.733 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.793 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    :  811.5
      Log Koc:  2.909 

 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: 0.26 (estimated)

 Volatilization from Water:
    Henry LC:  7.19E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.627E+014  hours   (6.781E+012 days)
    Half-Life from Model Lake : 1.775E+015  hours   (7.398E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.21e-005       17.6         1000       
   Water     48.2            1.44e+003    1000       
   Soil      51.7            2.88e+003    1000       
   Sediment  0.0954          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement