ChemSpider 2D Image | 5-[(4-Methoxybenzyl)sulfanyl]-1,3,4-thiadiazol-2-amine | C10H11N3OS2

5-[(4-Methoxybenzyl)sulfanyl]-1,3,4-thiadiazol-2-amine

  • Molecular FormulaC10H11N3OS2
  • Average mass253.344 Da
  • Monoisotopic mass253.034348 Da
  • ChemSpider ID586784

More details:

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

1,3,4-Thiadiazol-2-amine, 5-[[(4-methoxyphenyl)methyl]thio]- [ACD/Index Name]
110076-50-1 [RN]
5-[(4-Methoxybenzyl)sulfanyl]-1,3,4-thiadiazol-2-amin [German] [ACD/IUPAC Name]
5-[(4-Methoxybenzyl)sulfanyl]-1,3,4-thiadiazol-2-amine [ACD/IUPAC Name]
5-[(4-Méthoxybenzyl)sulfanyl]-1,3,4-thiadiazol-2-amine [French] [ACD/IUPAC Name]
5-[[(4-Methoxyphenyl)methyl]thio]-1,3,4-thiadiazol-2-amine
5-((4-Methoxybenzyl)thio)-1,3,4-thiadiazol-2-amine
5-(4-Methoxy-benzylsulfanyl)-[1,3,4]thiadiazol-2-ylamine
5-[(4-methoxybenzyl)thio]-1,3,4-thiadiazol-2-amine
5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00036105 [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: 452.2±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.1±3.0 kJ/mol
    Flash Point: 227.3±29.3 °C
    Index of Refraction: 1.667
    Molar Refractivity: 67.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.56
    ACD/LogD (pH 5.5): 2.61
    ACD/BCF (pH 5.5): 56.26
    ACD/KOC (pH 5.5): 622.57
    ACD/LogD (pH 7.4): 2.61
    ACD/BCF (pH 7.4): 56.34
    ACD/KOC (pH 7.4): 623.54
    Polar Surface Area: 115 Å2
    Polarizability: 26.9±0.5 10-24cm3
    Surface Tension: 72.8±5.0 dyne/cm
    Molar Volume: 182.3±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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.41E-008  (Modified Grain method)
    Subcooled liquid VP: 2.07E-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):  386.8
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1315.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.67E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.662E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -11.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.574
      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)    :  -0.0264
   Biowin6 (MITI Non-Linear Model):   0.0132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2677
 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):  0.000276 Pa (2.07E-006 mm Hg)
  Log Koa (Koawin est  ): 13.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0109 
       Octanol/air (Koa) model:  9.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.282 
       Mackay model           :  0.465 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.0135 E-12 cm3/molecule-sec
      Half-Life =     0.305 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.666 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.374 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  235.8
      Log Koc:  2.373 

 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 = 0.894 (BCF = 7.835)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  7.67E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.215E+010  hours   (5.062E+008 days)
    Half-Life from Model Lake : 1.325E+011  hours   (5.523E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  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       1.09e-006       7.33         1000       
   Water     21.8            900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  0.0916          8.1e+003     0          
     Persistence Time: 1.46e+003 hr

    Click to predict properties on the Chemicalize site


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