ChemSpider 2D Image | MFCD00047121 | C13H11N3O5S2

MFCD00047121

  • Molecular FormulaC13H11N3O5S2
  • Average mass353.374 Da
  • Monoisotopic mass353.014008 Da
  • ChemSpider ID4519937
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-4-Oxo-4-{[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]amino}-2-butenoic acid [ACD/IUPAC Name]
(2E)-4-Oxo-4-{[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]amino}-2-butensäure [German] [ACD/IUPAC Name]
(2E)-4-oxo-4-{4-[(1,3-thiazol-2-ylamino)sulfonyl]anilino}-2-butenoic acid
2-Butenoic acid, 4-oxo-4-[[4-[(2-thiazolylamino)sulfonyl]phenyl]amino]-, (2E)- [ACD/Index Name]
4-oxo-4-{4-[(1,3-thiazol-2-ylamino)sulfonyl]anilino}but-2-enoic acid
Acide (2E)-4-oxo-4-{[4-(1,3-thiazol-2-ylsulfamoyl)phényl]amino}-2-buténoïque [French] [ACD/IUPAC Name]
MFCD00047121
(2E)-4-Oxo-4-(4-[(1,3-thiazol-2-ylamino)sulfonyl]anilino)-2-butenoic acid
208-202-2 [EINECS]
2-Butenoic acid, 4-oxo-4-[[4-[(2-thiazolylamino)sulfonyl]phenyl]amino]- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00803272 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.704
Molar Refractivity: 83.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.11
ACD/LogD (pH 5.5): -2.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.45
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: 91.9±3.0 dyne/cm
Molar Volume: 215.6±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-013  (Modified Grain method)
    Subcooled liquid VP: 6.25E-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):  117.5
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  289.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.68E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.569E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -19.718  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8622
   Biowin2 (Non-Linear Model)     :   0.7901
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7287  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9289  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0303
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2646
 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):  8.33E-009 Pa (6.25E-011 mm Hg)
  Log Koa (Koawin est  ): 21.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  360 
       Octanol/air (Koa) model:  1.25E+009 
   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 =  47.1778 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  48.1088 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.721 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.668 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.087500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
   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: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  4.68E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.352E+018  hours   (9.799E+016 days)
    Half-Life from Model Lake : 2.565E+019  hours   (1.069E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       1.14e-010       5.35         1000       
   Water     23.2            900          1000       
   Soil      76.7            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 1.42e+003 hr




                    

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