ChemSpider 2D Image | PTP1B-IN-1 | C8H8N2O3S

PTP1B-IN-1

  • Molecular FormulaC8H8N2O3S
  • Average mass212.226 Da
  • Monoisotopic mass212.025558 Da
  • ChemSpider ID3572009

More details:

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

1,1-Dioxyde de 5-phényl-1,2,5-thiadiazolidin-3-one [French] [ACD/IUPAC Name]
1,2,5-Thiadiazolidin-3-one, 5-phenyl-, 1,1-dioxide [ACD/Index Name]
1,2,5-THIADIAZOLIDIN-3-ONE-1,1-DIOXIDE
5-Phenyl-1,2,5-thiadiazolidin-3-on-1,1-dioxid [German] [ACD/IUPAC Name]
5-Phenyl-1,2,5-thiadiazolidin-3-one 1,1-dioxide [ACD/IUPAC Name]
612530-44-6 [RN]
PTP1B-IN-1
1,1-dioxo-5-phenyl-1,2,5-thiadiazolidin-3-one
1,2,5-Thiadiazolidin-3-one,5-phenyl-,1,1-dioxide
5-phenyl-1λ6,2,5-thiadiazolidine-1,1,3-trione
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Others MedChem Express HY-10704
      PTP1B-IN-1 is a potent protein tyrosine phosphatase-1B (PTP1B) inhibitor with IC50 of 1.6 mM; 1,2,5-thiadiazolidin-3-one-1,1-dioxide scaffold for derivatives synthesis. MedChem Express , HY-10704
      PTP1B-IN-1 is a potent protein tyrosine phosphatase-1B (PTP1B) inhibitor with IC50 of 1.6 mM; 1,2,5-thiadiazolidin-3-one-1,1-dioxide scaffold for derivatives synthesis.; MedChem Express HY-10704

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.623
Molar Refractivity: 50.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.04
ACD/LogD (pH 5.5): -1.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.38
ACD/LogD (pH 7.4): -2.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 57.3±3.0 dyne/cm
Molar Volume: 143.1±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) =  0.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.8E-008  (Modified Grain method)
    Subcooled liquid VP: 3.37E-006 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):  1.874e+004
       log Kow used: 0.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13872 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.76E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.460E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.36  (KowWin est)
  Log Kaw used:  -6.499  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.859
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7746
   Biowin2 (Non-Linear Model)     :   0.8574
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7522  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5464  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1416
   Biowin6 (MITI Non-Linear Model):   0.0593
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4571
 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):  0.000449 Pa (3.37E-006 mm Hg)
  Log Koa (Koawin est  ): 6.859
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00668 
       Octanol/air (Koa) model:  1.77E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.194 
       Mackay model           :  0.348 
       Octanol/air (Koa) model:  0.000142 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.0859 E-12 cm3/molecule-sec
      Half-Life =     0.484 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.811 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.271 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  32.91
      Log Koc:  1.517 

 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: 0.36 (estimated)

 Volatilization from Water:
    Henry LC:  7.76E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.099E+005  hours   (4580 days)
    Half-Life from Model Lake : 1.199E+006  hours   (4.997E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.198           11.6         1000       
   Water     39              360          1000       
   Soil      60.7            720          1000       
   Sediment  0.0729          3.24e+003    0          
     Persistence Time: 537 hr

Click to predict properties on the Chemicalize site


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