ChemSpider 2D Image | Sulfamoxole | C11H13N3O3S

Sulfamoxole

  • Molecular FormulaC11H13N3O3S
  • Average mass267.304 Da
  • Monoisotopic mass267.067749 Da
  • ChemSpider ID12361

More details:



Featured data source



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

1277
211-982-7 [EINECS]
4-Amino-N-(4,5-dimethyl-1,3-oxazol-2-yl)benzenesulfonamide [ACD/IUPAC Name]
4-Amino-N-(4,5-diméthyl-1,3-oxazol-2-yl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-Amino-N-(4,5-dimethyl-1,3-oxazol-2-yl)benzolsulfonamid [German] [ACD/IUPAC Name]
729-99-7 [RN]
Benzenesulfonamide, 4-amino-N-(4,5-dimethyl-2-oxazolyl)- [ACD/Index Name]
Depomide
HGG82XE020
Sulfabutin (VAN)
More...

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

. [DBID]
46866_RIEDEL [DBID]
AIDS008097 [DBID]
AIDS-008097 [DBID]
D02516 [DBID]
NSC 683535 [DBID]
NSC683535 [DBID]
ZINC00057302 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 481.0±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.6±3.0 kJ/mol
Flash Point: 244.7±29.3 °C
Index of Refraction: 1.626
Molar Refractivity: 67.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.08
ACD/LogD (pH 5.5): 0.47
ACD/BCF (pH 5.5): 1.33
ACD/KOC (pH 5.5): 42.52
ACD/LogD (pH 7.4): 0.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.83
Polar Surface Area: 107 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 66.4±3.0 dyne/cm
Molar Volume: 189.4±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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.39E-008  (Modified Grain method)
    MP  (exp database):  193 deg C
    Subcooled liquid VP: 1.97E-006 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):  2491
       log Kow used: 1.03 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1680 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  273.71 mg/L
    Wat Sol (Exper. database match) =  1680.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.786E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -11.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4959
   Biowin2 (Non-Linear Model)     :   0.1766
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3238  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2166  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1250
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5670
 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):  0.000263 Pa (1.97E-006 mm Hg)
  Log Koa (Koawin est  ): 12.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0114 
       Octanol/air (Koa) model:  0.491 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.292 
       Mackay model           :  0.477 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.3864 E-12 cm3/molecule-sec
      Half-Life =     0.330 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.963 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.385 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2531
      Log Koc:  3.403 

 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 = 0.094 (BCF = 1.242)
       log Kow used: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.307E+009  hours   (3.045E+008 days)
    Half-Life from Model Lake : 7.971E+010  hours   (3.321E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       3.06e-006       7.93         1000       
   Water     40.3            900          1000       
   Soil      59.6            1.8e+003     1000       
   Sediment  0.0856          8.1e+003     0          
     Persistence Time: 1.06e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form