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Search term: MF = 'C_{11}H_{11}N_{3}O_{2}S_{2}'
ChemSpider 2D Image | 2-Methoxy-N-[5-(methylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide | C11H11N3O2S2

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

  • Molecular FormulaC11H11N3O2S2
  • Average mass281.354 Da
  • Monoisotopic mass281.029266 Da
  • ChemSpider ID731192

More details:

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

2-Methoxy-N-[5-(methylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamid [German] [ACD/IUPAC Name]
2-Methoxy-N-[5-(methylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide [ACD/IUPAC Name]
2-Méthoxy-N-[5-(méthylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-methoxy-N-[5-(methylthio)-1,3,4-thiadiazol-2-yl]- [ACD/Index Name]
(2-methoxyphenyl)-N-(5-methylthio(1,3,4-thiadiazol-2-yl))carboxamide
2-methoxy-N-(5-(methylthio)-1,3,4-thiadiazol-2-yl)benzamide
2-methoxy-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
2-methoxy-N-[5-(methylthio)-1,3,4-thiadiazol-2-yl]benzamide
56821-22-8 [RN]
AC1LHF7H
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-652/42205243 [DBID]
ZINC00364087 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.648
    Molar Refractivity: 72.6±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.31
    ACD/LogD (pH 5.5): 2.78
    ACD/BCF (pH 5.5): 76.29
    ACD/KOC (pH 5.5): 774.50
    ACD/LogD (pH 7.4): 2.76
    ACD/BCF (pH 7.4): 73.58
    ACD/KOC (pH 7.4): 747.02
    Polar Surface Area: 118 Å2
    Polarizability: 28.8±0.5 10-24cm3
    Surface Tension: 69.5±5.0 dyne/cm
    Molar Volume: 199.6±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.66E-010  (Modified Grain method)
    Subcooled liquid VP: 4.92E-008 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):  316.8
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  385.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.10E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.614E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -13.603  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.593
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9557
   Biowin2 (Non-Linear Model)     :   0.9812
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4651  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7244  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2307
   Biowin6 (MITI Non-Linear Model):   0.0537
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0946
 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):  6.56E-006 Pa (4.92E-008 mm Hg)
  Log Koa (Koawin est  ): 15.593
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.457 
       Octanol/air (Koa) model:  962 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.943 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.1933 E-12 cm3/molecule-sec
      Half-Life =     0.482 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.783 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.52
      Log Koc:  1.686 

 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 = 0.829 (BCF = 6.752)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  6.1E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.61E+012  hours   (6.708E+010 days)
    Half-Life from Model Lake : 1.756E+013  hours   (7.318E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       1.51e-007       11.6         1000       
   Water     23.2            900          1000       
   Soil      76.7            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 1.42e+003 hr

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