ChemSpider 2D Image | Acetylsulfisomezole | C12H13N3O4S

Acetylsulfisomezole

  • Molecular FormulaC12H13N3O4S
  • Average mass295.314 Da
  • Monoisotopic mass295.062683 Da
  • ChemSpider ID79144

More details:

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

18607-98-2 [RN]
242-446-0 [EINECS]
Acetamide, N-((4-aminophenyl)sulfonyl)-N-(5-methyl-3-isoxazolyl)-
Acetamide, N-[(4-aminophenyl)sulfonyl]-N-(5-methyl-3-isoxazolyl)- [ACD/Index Name]
Acetylsulfisomezole
N-((4-Aminophenyl)sulphonyl)-N-(5-methylisoxazol-3-yl)acetamide
N-[(4-Aminophenyl)sulfonyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamid [German] [ACD/IUPAC Name]
N-[(4-Aminophenyl)sulfonyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide [ACD/IUPAC Name]
N-[(4-Aminophényl)sulfonyl]-N-(5-méthyl-1,2-oxazol-3-yl)acétamide [French] [ACD/IUPAC Name]
161055-47-6 [RN]
More...

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

AIDS032439 [DBID]
AIDS-032439 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 532.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.9±3.0 kJ/mol
    Flash Point: 276.1±32.9 °C
    Index of Refraction: 1.619
    Molar Refractivity: 72.1±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.53
    ACD/LogD (pH 5.5): 0.42
    ACD/BCF (pH 5.5): 1.23
    ACD/KOC (pH 5.5): 40.34
    ACD/LogD (pH 7.4): 0.42
    ACD/BCF (pH 7.4): 1.23
    ACD/KOC (pH 7.4): 40.34
    Polar Surface Area: 115 Å2
    Polarizability: 28.6±0.5 10-24cm3
    Surface Tension: 66.3±3.0 dyne/cm
    Molar Volume: 205.3±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) =  0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-009  (Modified Grain method)
    Subcooled liquid VP: 1.45E-007 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):  4817
       log Kow used: 0.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  276.72 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.710E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.51  (KowWin est)
  Log Kaw used:  -11.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.438
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4279
   Biowin2 (Non-Linear Model)     :   0.0748
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3368  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2448  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2411
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3702
 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):  1.93E-005 Pa (1.45E-007 mm Hg)
  Log Koa (Koawin est  ): 12.438
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.155 
       Octanol/air (Koa) model:  0.673 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.849 
       Mackay model           :  0.925 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.5324 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.735 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.887 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1232
      Log Koc:  3.091 

 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: 0.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.481E+010  hours   (1.451E+009 days)
    Half-Life from Model Lake : 3.798E+011  hours   (1.582E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.56e-006       1.47         1000       
   Water     44.3            900          1000       
   Soil      55.6            1.8e+003     1000       
   Sediment  0.0878          8.1e+003     0          
     Persistence Time: 1e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement