ChemSpider 2D Image | 5-((4-Ethoxyphenyl)amino)-1,3,4-thiadiazole-2-thiol | C10H11N3OS2

5-((4-Ethoxyphenyl)amino)-1,3,4-thiadiazole-2-thiol

  • Molecular FormulaC10H11N3OS2
  • Average mass253.344 Da
  • Monoisotopic mass253.034348 Da
  • ChemSpider ID2952538

More details:

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

1,3,4-Thiadiazole-2(3H)-thione, 5-[(4-ethoxyphenyl)amino]- [ACD/Index Name]
5-((4-Ethoxyphenyl)amino)-1,3,4-thiadiazole-2-thiol
5-(4-Ethoxy-phenylamino)-[1,3,4]thiadiazole-2-thiol
5-[(4-Ethoxyphenyl)amino]-1,3,4-thiadiazol-2(3H)-thion [German] [ACD/IUPAC Name]
5-[(4-Ethoxyphenyl)amino]-1,3,4-thiadiazole-2(3H)-thione [ACD/IUPAC Name]
5-[(4-Éthoxyphényl)amino]-1,3,4-thiadiazole-2(3H)-thione [French] [ACD/IUPAC Name]
68161-60-4 [RN]
5-(4-Ethoxyanilino)-1,3,4-thiadiazole-2(3H)-thione
5-(4-ethoxyanilino)-3H-1,3,4-thiadiazole-2-thione
5-(4-Ethoxy-phenylamino)-3H-[1,3,4]thiadiazole-2-thione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000416407 [DBID]
SMR000264217 [DBID]
ZINC03885774 [DBID]
ZINC05270681 [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: 371.0±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.8±3.0 kJ/mol
    Flash Point: 178.2±28.4 °C
    Index of Refraction: 1.695
    Molar Refractivity: 69.0±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.79
    ACD/LogD (pH 5.5): 1.84
    ACD/BCF (pH 5.5): 13.98
    ACD/KOC (pH 5.5): 217.45
    ACD/LogD (pH 7.4): 0.73
    ACD/BCF (pH 7.4): 1.09
    ACD/KOC (pH 7.4): 17.01
    Polar Surface Area: 103 Å2
    Polarizability: 27.4±0.5 10-24cm3
    Surface Tension: 51.1±7.0 dyne/cm
    Molar Volume: 179.5±7.0 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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.97E-009  (Modified Grain method)
    Subcooled liquid VP: 2.43E-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):  765.4
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  88857 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.59E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.729E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -8.407  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.127
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5251
   Biowin2 (Non-Linear Model)     :   0.4385
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4463  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4510  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0787
   Biowin6 (MITI Non-Linear Model):   0.0227
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3010
 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):  3.24E-005 Pa (2.43E-007 mm Hg)
  Log Koa (Koawin est  ): 10.127
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0926 
       Octanol/air (Koa) model:  0.00329 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.77 
       Mackay model           :  0.881 
       Octanol/air (Koa) model:  0.208 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.7729 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.191 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.825 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  129.8
      Log Koc:  2.113 

 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 = 0.627 (BCF = 4.234)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  9.59E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.717E+006  hours   (4.049E+005 days)
    Half-Life from Model Lake :  1.06E+008  hours   (4.417E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.00559         2.38         1000       
   Water     28.8            900          1000       
   Soil      71.1            1.8e+003     1000       
   Sediment  0.0844          8.1e+003     0          
     Persistence Time: 1.25e+003 hr

    Click to predict properties on the Chemicalize site


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