ChemSpider 2D Image | Sulfathiazole | C9H9N3O2S2

Sulfathiazole

  • Molecular FormulaC9H9N3O2S2
  • Average mass255.317 Da
  • Monoisotopic mass255.013611 Da
  • ChemSpider ID5148

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

200-771-5 [EINECS]
2090 R.P.
2090 RP
2-Sulfanilamidothiazol [German]
428
4-Amino-N​-thiazol-​2-ylidene​benzene-s​ulfonamid​e
4-Amino-N-(1,3-thiazol-2-yl)benzenesulfonamide [ACD/IUPAC Name]
4-Amino-N-(1,3-thiazol-2-yl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-Amino-N-(1,3-thiazol-2-yl)benzolsulfonamid [German] [ACD/IUPAC Name]
72-14-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

09362_FLUKA [DBID]
46902_RIEDEL [DBID]
AI3-01050 [DBID]
AIDS008191 [DBID]
AIDS-008191 [DBID]
ARONIS018158 [DBID]
BAS 00836087 [DBID]
C11169 [DBID]
Caswell No. 809B [DBID]
CCRIS 765 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 479.5±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.4±3.0 kJ/mol
Flash Point: 243.8±29.3 °C
Index of Refraction: 1.704
Molar Refractivity: 63.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.05
ACD/LogD (pH 5.5): 0.41
ACD/BCF (pH 5.5): 1.20
ACD/KOC (pH 5.5): 39.50
ACD/LogD (pH 7.4): 0.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.59
Polar Surface Area: 122 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 83.1±3.0 dyne/cm
Molar Volume: 163.5±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) =  0.72
    Log Kow (Exper. database match) =  0.05
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.24E-008  (Modified Grain method)
    MP  (exp database):  189 deg C
    Subcooled liquid VP: 1.69E-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):  2.003e+004
       log Kow used: 0.05 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  373 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  671.45 mg/L
    Wat Sol (Exper. database match) =  373.00
       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 :   5.85E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.434E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.05  (exp database)
  Log Kaw used:  -11.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.671
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3922
   Biowin2 (Non-Linear Model)     :   0.0742
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5000  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3710  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1558
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0143
 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):  0.000225 Pa (1.69E-006 mm Hg)
  Log Koa (Koawin est  ): 11.671
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0133 
       Octanol/air (Koa) model:  0.115 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.325 
       Mackay model           :  0.516 
       Octanol/air (Koa) model:  0.902 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.6431 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.393 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.42 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  945.1
      Log Koc:  2.975 

 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: 0.05 (expkow database)

 Volatilization from Water:
    Henry LC:  5.85E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.599E+010  hours   (6.663E+008 days)
    Half-Life from Model Lake : 1.745E+011  hours   (7.269E+009 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       1.49e-006       4.79         1000       
   Water     45.7            900          1000       
   Soil      54.2            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 983 hr




                    

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