ChemSpider 2D Image | 2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide | C4H6N4OS2

2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

  • Molecular FormulaC4H6N4OS2
  • Average mass190.247 Da
  • Monoisotopic mass189.998306 Da
  • ChemSpider ID556667

More details:

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

2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide [ACD/IUPAC Name]
2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
304662-70-2 [RN]
Acetamide, 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]- [ACD/Index Name]
[304662-70-2] [RN]
2-((5-amino-1,3,4-thiadiazol-2-yl)thio)acetamide
2-(5-Amino-[1,3,4]thiadiazol-2-ylsulfanyl)-acetami
2-(5-Amino-[1,3,4]thiadiazol-2-ylsulfanyl)-acetamide
2-(5-amino-1,3,4-thiadiazol-2-ylthio)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2077/0087335 [DBID]
BAS 06261915 [DBID]
MFCD01325713 [DBID]
ZINC01064582 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 494.0±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.1±3.0 kJ/mol
    Flash Point: 252.6±29.3 °C
    Index of Refraction: 1.698
    Molar Refractivity: 45.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 4
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.44
    ACD/LogD (pH 5.5): -0.47
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 13.21
    ACD/LogD (pH 7.4): -0.47
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 13.22
    Polar Surface Area: 148 Å2
    Polarizability: 17.9±0.5 10-24cm3
    Surface Tension: 105.4±5.0 dyne/cm
    Molar Volume: 117.0±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) =  -1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.21E-008  (Modified Grain method)
    Subcooled liquid VP: 1.69E-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):  6.972e+004
       log Kow used: -1.71 (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:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.512E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.71  (KowWin est)
  Log Kaw used:  -16.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.291
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6334
   Biowin2 (Non-Linear Model)     :   0.7487
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5896  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6703  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1645
   Biowin6 (MITI Non-Linear Model):   0.0533
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0164
 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):  0.000225 Pa (1.69E-006 mm Hg)
  Log Koa (Koawin est  ): 14.291
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0133 
       Octanol/air (Koa) model:  48 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.325 
       Mackay model           :  0.516 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.1639 E-12 cm3/molecule-sec
      Half-Life =     1.310 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.722 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.42 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -1.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.31E+014  hours   (1.379E+013 days)
    Half-Life from Model Lake :  3.61E+015  hours   (1.504E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       5.61e-011       31.4         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


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