ChemSpider 2D Image | N-{4-[(3,4-Dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl}acetamide | C13H15N3O4S

N-{4-[(3,4-Dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl}acetamide

  • Molecular FormulaC13H15N3O4S
  • Average mass309.341 Da
  • Monoisotopic mass309.078339 Da
  • ChemSpider ID141236

More details:

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

Acetamide, N-[4-[[(3,4-dimethyl-5-isoxazolyl)amino]sulfonyl]phenyl]- [ACD/Index Name]
N-{4-[(3,4-Dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl}acetamid [German] [ACD/IUPAC Name]
N-{4-[(3,4-Dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl}acetamide [ACD/IUPAC Name]
N-{4-[(3,4-Diméthyl-1,2-oxazol-5-yl)sulfamoyl]phényl}acétamide [French] [ACD/IUPAC Name]
4206-74-0 [RN]
5-(4-ACETAMIDO BENZENE SULFONYL AMINO)-3,4-DIMETHYL ISOXAZOLE
80-74-0 [RN]
N-(4-(((3,4-Dimethyl-5-isoxazolyl)amino)sulfonyl)phenyl)acetamide
N-(4-([(3,4-Dimethyl-5-isoxazolyl)amino]sulfonyl)phenyl)acetamide
N(4)-Acetylsulfisoxazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00095200 [DBID]

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: 1.611
Molar Refractivity: 76.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.60
ACD/LogD (pH 5.5): 0.51
ACD/BCF (pH 5.5): 1.09
ACD/KOC (pH 5.5): 26.64
ACD/LogD (pH 7.4): -0.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.32
Polar Surface Area: 110 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 64.7±3.0 dyne/cm
Molar Volume: 220.2±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) =  1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-010  (Modified Grain method)
    Subcooled liquid VP: 2.38E-008 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):  343.3
       log Kow used: 1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  86.464 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.42E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.763E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (KowWin est)
  Log Kaw used:  -12.854  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.604
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9198
   Biowin2 (Non-Linear Model)     :   0.9214
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3117  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4698  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0347
   Biowin6 (MITI Non-Linear Model):   0.0121
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9366
 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):  3.17E-006 Pa (2.38E-008 mm Hg)
  Log Koa (Koawin est  ): 14.604
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.945 
       Octanol/air (Koa) model:  98.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.1286 E-12 cm3/molecule-sec
      Half-Life =     0.882 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.583 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2198
      Log Koc:  3.342 

 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 = 0.651 (BCF = 4.481)
       log Kow used: 1.75 (estimated)

 Volatilization from Water:
    Henry LC:  3.42E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.011E+011  hours   (1.255E+010 days)
    Half-Life from Model Lake : 3.285E+012  hours   (1.369E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       1.92e-006       21.2         1000       
   Water     27.9            900          1000       
   Soil      72              1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.3e+003 hr

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