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Search term: MF = 'C_{10}H_{9}N_{3}O_{2}S_{2}'
ChemSpider 2D Image | 2-Hydroxy-N-[5-(methylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide | C10H9N3O2S2

2-Hydroxy-N-[5-(methylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide

  • Molecular FormulaC10H9N3O2S2
  • Average mass267.327 Da
  • Monoisotopic mass267.013611 Da
  • ChemSpider ID826245

More details:

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

2-Hydroxy-N-[5-(methylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamid [German] [ACD/IUPAC Name]
2-Hydroxy-N-[5-(methylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide [ACD/IUPAC Name]
2-Hydroxy-N-[5-(méthylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-hydroxy-N-[5-(methylthio)-1,3,4-thiadiazol-2-yl]- [ACD/Index Name]
2-hydroxy-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
799770-06-2 [RN]

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

ZINC00552936 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.704
    Molar Refractivity: 67.8±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.84
    ACD/LogD (pH 5.5): 2.65
    ACD/BCF (pH 5.5): 60.68
    ACD/KOC (pH 5.5): 656.26
    ACD/LogD (pH 7.4): 2.46
    ACD/BCF (pH 7.4): 39.40
    ACD/KOC (pH 7.4): 426.10
    Polar Surface Area: 129 Å2
    Polarizability: 26.9±0.5 10-24cm3
    Surface Tension: 86.9±5.0 dyne/cm
    Molar Volume: 174.5±5.0 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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.31E-011  (Modified Grain method)
    Subcooled liquid VP: 3.32E-009 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):  524.9
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22108 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.218E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -13.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.758
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9462
   Biowin2 (Non-Linear Model)     :   0.9434
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6106  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7072  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1410
   Biowin6 (MITI Non-Linear Model):   0.0350
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1124
 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):  4.43E-007 Pa (3.32E-009 mm Hg)
  Log Koa (Koawin est  ): 15.758
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.78 
       Octanol/air (Koa) model:  1.41E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.2817 E-12 cm3/molecule-sec
      Half-Life =     0.331 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.976 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  110.4
      Log Koc:  2.043 

 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 = 1.227 (BCF = 16.85)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.091E+011  hours   (2.955E+010 days)
    Half-Life from Model Lake : 7.735E+012  hours   (3.223E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       4.2e-006        7.95         1000       
   Water     16              900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  0.131           8.1e+003     0          
     Persistence Time: 1.65e+003 hr

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