ChemSpider 2D Image | 4-{5-[(Z)-(2-Amino-4-oxo-1,3-thiazol-5(4H)-ylidene)methyl]-2-furyl}benzenesulfonamide | C14H11N3O4S2

4-{5-[(Z)-(2-Amino-4-oxo-1,3-thiazol-5(4H)-ylidene)methyl]-2-furyl}benzenesulfonamide

  • Molecular FormulaC14H11N3O4S2
  • Average mass349.385 Da
  • Monoisotopic mass349.019104 Da
  • ChemSpider ID4662870
  • Double-bond stereo - Double-bond stereo


More details:






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

4-{5-[(Z)-(2-Amino-4-oxo-1,3-thiazol-5(4H)-yliden)methyl]-2-furyl}benzolsulfonamid [German] [ACD/IUPAC Name]
4-{5-[(Z)-(2-Amino-4-oxo-1,3-thiazol-5(4H)-ylidene)methyl]-2-furyl}benzenesulfonamide [ACD/IUPAC Name]
4-{5-[(Z)-(2-Amino-4-oxo-1,3-thiazol-5(4H)-ylidène)méthyl]-2-furyl}benzènesulfonamide [French] [ACD/IUPAC Name]
4-{5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl}benzenesulfonamide
Benzenesulfonamide, 4-[5-[(Z)-(2-amino-4-oxo-5(4H)-thiazolylidene)methyl]-2-furanyl]- [ACD/Index Name]
(Z)-4-(5-((2-imino-4-oxothiazolidin-5-ylidene)methyl)furan-2-yl)benzenesulfonamide
2-imino-thiazolidin-4-one analog, 1
4-(5-{[(5Z)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzene-1-sulfonamide
4-(5-{[(5Z)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzenesulfonamide
4-[5-(2-Imino-4-oxo-thiazolidin-5-ylidenemethyl)-furan-2-yl]-benzenesulfonamide
More...

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

BAS 02099894 [DBID]
ZINC04976875 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.760
Molar Refractivity: 86.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.78
ACD/LogD (pH 5.5): 1.06
ACD/BCF (pH 5.5): 3.75
ACD/KOC (pH 5.5): 89.63
ACD/LogD (pH 7.4): 1.01
ACD/BCF (pH 7.4): 3.36
ACD/KOC (pH 7.4): 80.37
Polar Surface Area: 160 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 77.0±7.0 dyne/cm
Molar Volume: 209.3±7.0 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) =  0.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-012  (Modified Grain method)
    Subcooled liquid VP: 4.97E-010 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):  2541
       log Kow used: 0.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1161.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.763E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.46  (KowWin est)
  Log Kaw used:  -16.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.755
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5812
   Biowin2 (Non-Linear Model)     :   0.1243
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4271  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3437  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2718
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1900
 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):  6.63E-008 Pa (4.97E-010 mm Hg)
  Log Koa (Koawin est  ): 16.755
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  45.3 
       Octanol/air (Koa) model:  1.4E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.9870 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.070 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.266E+005
      Log Koc:  5.355 

 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: 0.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.826E+014  hours   (3.677E+013 days)
    Half-Life from Model Lake : 9.628E+015  hours   (4.012E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       4.96e-008       1.84         1000       
   Water     44.6            900          1000       
   Soil      55.4            1.8e+003     1000       
   Sediment  0.088           8.1e+003     0          
     Persistence Time: 998 hr




                    

Click to predict properties on the Chemicalize site






Advertisement