ChemSpider 2D Image | succinylsulfathiazole | C13H13N3O5S2

succinylsulfathiazole

  • Molecular FormulaC13H13N3O5S2
  • Average mass355.389 Da
  • Monoisotopic mass355.029663 Da
  • ChemSpider ID5124

More details:

Featured data source
The Merck Index Online

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

116-43-8 [RN]
204-141-0 [EINECS]
4-Oxo-4-{[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]amino}butanoic acid [ACD/IUPAC Name]
4-Oxo-4-{[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]amino}butansäure [German] [ACD/IUPAC Name]
4-oxo-4-{4-[(1,3-thiazol-2-ylamino)sulfonyl]anilino}butanoic acid
Acide 4-oxo-4-{[4-(1,3-thiazol-2-ylsulfamoyl)phényl]amino}butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-oxo-4-[[4-[(2-thiazolylamino)sulfonyl]phenyl]amino]- [ACD/Index Name]
RSS8647O4S
Succinanilic acid, 4'-(2-thiazolylsulfamoyl)-
succinilsulfatiazol [Spanish] [INN]
More...

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

349989 [DBID]
420 [DBID]
MFCD00022437 [DBID]
AIDS010082 [DBID]
AIDS-010082 [DBID]
C11745 [DBID]
DivK1c_001028 [DBID]
EU-0083314 [DBID]
KBio1_001028 [DBID]
KBio2_001869 [DBID]
More...

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.679
Molar Refractivity: 83.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.68
ACD/LogD (pH 5.5): -0.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.17
ACD/LogD (pH 7.4): -2.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 162 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 88.0±3.0 dyne/cm
Molar Volume: 222.0±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) =  1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-012  (Modified Grain method)
    MP  (exp database):  193.5 deg C
    Subcooled liquid VP: 7.75E-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):  560
       log Kow used: 1.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  683.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.102E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.18  (KowWin est)
  Log Kaw used:  -19.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.297
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8612
   Biowin2 (Non-Linear Model)     :   0.7853
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7242  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9260  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1108
   Biowin6 (MITI Non-Linear Model):   0.0158
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0656
 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):  1.03E-008 Pa (7.75E-011 mm Hg)
  Log Koa (Koawin est  ): 20.297
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  290 
       Octanol/air (Koa) model:  4.86E+007 
   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 =  37.3968 E-12 cm3/molecule-sec
      Half-Life =     0.286 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.432 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    :  144.9
      Log Koc:  2.161 

 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: 1.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.902E+017  hours   (2.459E+016 days)
    Half-Life from Model Lake : 6.439E+018  hours   (2.683E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       7.74e-011       6.86         1000       
   Water     38.3            900          1000       
   Soil      61.6            1.8e+003     1000       
   Sediment  0.0847          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

Click to predict properties on the Chemicalize site


Advertisement