ChemSpider 2D Image | thiazosulfone | C9H9N3O2S2

thiazosulfone

  • Molecular FormulaC9H9N3O2S2
  • Average mass255.317 Da
  • Monoisotopic mass255.013611 Da
  • ChemSpider ID9719

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Featured data source



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

2-Thiazolamine, 5-[(4-aminophenyl)sulfonyl]- [ACD/Index Name]
4186
473-30-3 [RN]
4-Aminophenyl-2'-aminothiazolyl-5'-sulfone
5-[(4-Aminophenyl)sulfonyl]-1,3-thiazol-2-amin [German] [ACD/IUPAC Name]
5-[(4-Aminophenyl)sulfonyl]-1,3-thiazol-2-amine [ACD/IUPAC Name]
5-[(4-Aminophényl)sulfonyl]-1,3-thiazol-2-amine [French] [ACD/IUPAC Name]
5-[(4-aminophenyl)sulfonyl]-1,3-thiazol-2-ylamine
5-[(4-Aminophenyl)sulfonyl]-2-thiazolamine
MFCD00865101
More...

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

AIDS109636 [DBID]
AIDS-109636 [DBID]
D02522 [DBID]
NSC 1884 [DBID]
NSC1884 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 559.2±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.1±3.0 kJ/mol
Flash Point: 292.0±24.6 °C
Index of Refraction: 1.695
Molar Refractivity: 63.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.97
ACD/LogD (pH 5.5): -0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.38
ACD/LogD (pH 7.4): -0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.39
Polar Surface Area: 136 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 79.9±3.0 dyne/cm
Molar Volume: 165.1±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) =  0.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.26E-009  (Modified Grain method)
    MP  (exp database):  220 dec deg C
    Subcooled liquid VP: 5.16E-007 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):  7903
       log Kow used: 0.52 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  400 mg/L (28 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4442.3 mg/L
    Wat Sol (Exper. database match) =  400.00
       Exper. Ref:  MERCK INDEX (1996)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.811E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.52  (KowWin est)
  Log Kaw used:  -15.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.564
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1585
   Biowin2 (Non-Linear Model)     :   0.0118
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3651  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2626  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3217
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1967
 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):  6.88E-005 Pa (5.16E-007 mm Hg)
  Log Koa (Koawin est  ): 15.564
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0436 
       Octanol/air (Koa) model:  899 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.612 
       Mackay model           :  0.777 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.5048 E-12 cm3/molecule-sec
      Half-Life =     0.455 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.461 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.694 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  689.9
      Log Koc:  2.839 

 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: 0.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.233E+013  hours   (1.764E+012 days)
    Half-Life from Model Lake : 4.618E+014  hours   (1.924E+013 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       1.82e-009       10.9         1000       
   Water     44.3            900          1000       
   Soil      55.6            1.8e+003     1000       
   Sediment  0.0878          8.1e+003     0          
     Persistence Time: 1e+003 hr




                    

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