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Search term: UTAWEQCZOUUELP (Found by InChIKey (skeleton match))

ChemSpider 2D Image | N-(4,5-Dihydro-1,3-thiazol-2-yl)-3-(1,1-dioxido-3-oxo-1,2-thiazolidin-2-yl)benzamide | C13H13N3O4S2

N-(4,5-Dihydro-1,3-thiazol-2-yl)-3-(1,1-dioxido-3-oxo-1,2-thiazolidin-2-yl)benzamide

  • Molecular FormulaC13H13N3O4S2
  • Average mass339.390 Da
  • Monoisotopic mass339.034760 Da
  • ChemSpider ID20324363

More details:






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

Benzamide, N-(4,5-dihydro-2-thiazolyl)-3-(1,1-dioxido-3-oxo-2-isothiazolidinyl)- [ACD/Index Name]
N-(4,5-Dihydro-1,3-thiazol-2-yl)-3-(1,1-dioxido-3-oxo-1,2-thiazolidin-2-yl)benzamid [German] [ACD/IUPAC Name]
N-(4,5-Dihydro-1,3-thiazol-2-yl)-3-(1,1-dioxido-3-oxo-1,2-thiazolidin-2-yl)benzamide [ACD/IUPAC Name]
N-(4,5-Dihydro-1,3-thiazol-2-yl)-3-(3-oxo-1,1-dioxydo-1,2-thiazolidin-2-yl)benzamide [French] [ACD/IUPAC Name]
950414-07-0 [RN]
N-(1,3-thiazolin-2-yl)[3-(1,1,3-trioxo(2,4,5-trihydroisothiazol-2-yl))phenyl]carboxamide
N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide

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: 1.753
Molar Refractivity: 84.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.46
ACD/LogD (pH 5.5): -0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.24
ACD/LogD (pH 7.4): -0.57
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.58
Polar Surface Area: 130 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 75.7±7.0 dyne/cm
Molar Volume: 206.0±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) =  0.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.97E-013  (Modified Grain method)
    Subcooled liquid VP: 2.03E-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):  1232
       log Kow used: 0.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12646 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.89E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.526E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.90  (KowWin est)
  Log Kaw used:  -12.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.450
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7961
   Biowin2 (Non-Linear Model)     :   0.7070
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3950  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5635  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0591
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5936
 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):  2.71E-008 Pa (2.03E-010 mm Hg)
  Log Koa (Koawin est  ): 13.450
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  111 
       Octanol/air (Koa) model:  6.92 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.6390 E-12 cm3/molecule-sec
      Half-Life =     0.284 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.410 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    :  239.2
      Log Koc:  2.379 

 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: 0.90 (estimated)

 Volatilization from Water:
    Henry LC:  6.89E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.565E+011  hours   (6.523E+009 days)
    Half-Life from Model Lake : 1.708E+012  hours   (7.116E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.000672        6.82         1000       
   Water     41.7            900          1000       
   Soil      58.2            1.8e+003     1000       
   Sediment  0.0863          8.1e+003     0          
     Persistence Time: 1.04e+003 hr




                    

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