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Search term: MF = 'C_{10}H_{8}N_{2}O_{4}S'
ChemSpider 2D Image | 4-[(2,4-Dioxo-1,3-thiazolidin-5-yl)amino]benzoic acid | C10H8N2O4S

4-[(2,4-Dioxo-1,3-thiazolidin-5-yl)amino]benzoic acid

  • Molecular FormulaC10H8N2O4S
  • Average mass252.247 Da
  • Monoisotopic mass252.020477 Da
  • ChemSpider ID2051537

More details:

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

1008003-22-2 [RN]
4-[(2,4-Dioxo-1,3-thiazolidin-5-yl)amino]benzoesäure [German] [ACD/IUPAC Name]
4-[(2,4-Dioxo-1,3-thiazolidin-5-yl)amino]benzoic acid [ACD/IUPAC Name]
Acide 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(2,4-dioxo-5-thiazolidinyl)amino]- [ACD/Index Name]
4-((2,4-dioxothiazolidin-5-yl)amino)benzoic acid
4-(2,4-Dioxo-thiazolidin-5-ylamino)-benzoic acid
4-(2,4-dioxo-thiazolidin-5-ylamino)-benzoicacid

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

BAS 05124760 [DBID]
MFCD02362560 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 580.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.3±3.0 kJ/mol
Flash Point: 304.5±28.7 °C
Index of Refraction: 1.730
Molar Refractivity: 61.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.70
ACD/LogD (pH 5.5): -0.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.94
ACD/LogD (pH 7.4): -3.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 121 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 86.7±3.0 dyne/cm
Molar Volume: 154.7±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-012  (Modified Grain method)
    Subcooled liquid VP: 4.19E-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):  805.5
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11494 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.964E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -9.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.939
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5706
   Biowin2 (Non-Linear Model)     :   0.4856
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5947  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3832  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2263
   Biowin6 (MITI Non-Linear Model):   0.0397
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4816
 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):  5.59E-008 Pa (4.19E-010 mm Hg)
  Log Koa (Koawin est  ): 10.939
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  53.7 
       Octanol/air (Koa) model:  0.0213 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.631 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.7217 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.014 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    :  10
      Log Koc:  1.000 

 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: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.595E+007  hours   (2.748E+006 days)
    Half-Life from Model Lake : 7.194E+008  hours   (2.998E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.14            4.03         1000       
   Water     33.2            900          1000       
   Soil      66.6            1.8e+003     1000       
   Sediment  0.0957          8.1e+003     0          
     Persistence Time: 911 hr

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