ChemSpider 2D Image | 5-(2-PYRIDYL)THIOPHENE-2-SULFONOHYDRAZIDE | C9H9N3O2S2

5-(2-PYRIDYL)THIOPHENE-2-SULFONOHYDRAZIDE

  • Molecular FormulaC9H9N3O2S2
  • Average mass255.317 Da
  • Monoisotopic mass255.013611 Da
  • ChemSpider ID2018891

More details:

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

175202-74-1 [RN]
2-Thiophenesulfonic acid, 5-(2-pyridinyl)-, hydrazide [ACD/Index Name]
5-(2-Pyridinyl)-2-thiophenesulfonohydrazide [ACD/IUPAC Name]
5-(2-Pyridinyl)-2-thiophènesulfonohydrazide [French] [ACD/IUPAC Name]
5-(2-Pyridinyl)-2-thiophensulfonohydrazid [German] [ACD/IUPAC Name]
5-(2-PYRIDYL)THIOPHENE-2-SULFONOHYDRAZIDE
5-(pyridin-2-yl)thiophene-2-sulfonohydrazide
5-pyridin-2-ylthiophene-2-sulfonohydrazide
[175202-74-1] [RN]
2-(Hydrazinosulfonyl)-5-(pyridin-2-yl)thiophene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge1_004801 [DBID]
ZINC00126122 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 484.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.0±3.0 kJ/mol
    Flash Point: 246.9±31.5 °C
    Index of Refraction: 1.645
    Molar Refractivity: 63.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.00
    ACD/LogD (pH 5.5): 0.52
    ACD/BCF (pH 5.5): 1.46
    ACD/KOC (pH 5.5): 45.63
    ACD/LogD (pH 7.4): 0.51
    ACD/BCF (pH 7.4): 1.42
    ACD/KOC (pH 7.4): 44.28
    Polar Surface Area: 122 Å2
    Polarizability: 25.2±0.5 10-24cm3
    Surface Tension: 63.1±3.0 dyne/cm
    Molar Volume: 175.2±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) =  0.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.61E-008  (Modified Grain method)
    Subcooled liquid VP: 1.49E-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):  1.001e+004
       log Kow used: 0.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.63E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.212E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.40  (KowWin est)
  Log Kaw used:  -11.405  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4714
   Biowin2 (Non-Linear Model)     :   0.0949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4208  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4606  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4046
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9046
 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):  0.000199 Pa (1.49E-006 mm Hg)
  Log Koa (Koawin est  ): 11.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0151 
       Octanol/air (Koa) model:  0.157 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.353 
       Mackay model           :  0.547 
       Octanol/air (Koa) model:  0.926 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.1824 E-12 cm3/molecule-sec
      Half-Life =     2.557 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.689 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.45 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6048
      Log Koc:  3.782 

 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: 0.40 (estimated)

 Volatilization from Water:
    Henry LC:  9.63E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.715E+009  hours   (4.048E+008 days)
    Half-Life from Model Lake :  1.06E+011  hours   (4.416E+009 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       2.28e-006       61.4         1000       
   Water     44.8            900          1000       
   Soil      55.1            1.8e+003     1000       
   Sediment  0.0881          8.1e+003     0          
     Persistence Time: 995 hr

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