ChemSpider 2D Image | 5-thien-2-yl-1,3,4-thiadiazol-2-amine | C6H5N3S2

5-thien-2-yl-1,3,4-thiadiazol-2-amine

  • Molecular FormulaC6H5N3S2
  • Average mass183.254 Da
  • Monoisotopic mass182.992493 Da
  • ChemSpider ID559626

More details:

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

1,3,4-Thiadiazol-2-amine, 5-(2-thienyl)- [ACD/Index Name]
4683-00-5 [RN]
5-(2-Thienyl)-1,3,4-thiadiazol-2-amin [German] [ACD/IUPAC Name]
5-(2-Thienyl)-1,3,4-thiadiazol-2-amine [ACD/IUPAC Name]
5-(2-Thiényl)-1,3,4-thiadiazol-2-amine [French] [ACD/IUPAC Name]
5-(thiophen-2-yl)-1,3,4-thiadiazol-2-amine
5-thien-2-yl-1,3,4-thiadiazol-2-amine
[4683-00-5] [RN]
2-Amino-5-(2-thienyl)-1,3,4-thiadiazole
3-Oxo-3H-indazole-4-carboxylic acid [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11094032 [DBID]
BAS 00599064 [DBID]
MFCD01043763 [DBID]
MLS000077101 [DBID]
SMR000009203 [DBID]
ZINC02571726 [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: 379.8±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.8±3.0 kJ/mol
    Flash Point: 183.5±25.7 °C
    Index of Refraction: 1.714
    Molar Refractivity: 48.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.63
    ACD/LogD (pH 5.5): 1.39
    ACD/BCF (pH 5.5): 6.68
    ACD/KOC (pH 5.5): 135.25
    ACD/LogD (pH 7.4): 1.39
    ACD/BCF (pH 7.4): 6.72
    ACD/KOC (pH 7.4): 136.07
    Polar Surface Area: 108 Å2
    Polarizability: 19.0±0.5 10-24cm3
    Surface Tension: 75.7±3.0 dyne/cm
    Molar Volume: 122.4±3.0 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) =  0.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-006  (Modified Grain method)
    Subcooled liquid VP: 3.17E-005 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):  1.08e+004
       log Kow used: 0.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46142 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.594E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.81  (KowWin est)
  Log Kaw used:  -9.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.837
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4266
   Biowin2 (Non-Linear Model)     :   0.1824
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6593  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4750  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0339
   Biowin6 (MITI Non-Linear Model):   0.0258
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2720
 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):  0.00423 Pa (3.17E-005 mm Hg)
  Log Koa (Koawin est  ): 9.837
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00071 
       Octanol/air (Koa) model:  0.00169 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.025 
       Mackay model           :  0.0537 
       Octanol/air (Koa) model:  0.119 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.2559 E-12 cm3/molecule-sec
      Half-Life =     0.620 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.438 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0394 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  53.9
      Log Koc:  1.732 

 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: 0.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.446E+007  hours   (1.436E+006 days)
    Half-Life from Model Lake : 3.759E+008  hours   (1.566E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.000315        14.9         1000       
   Water     42.5            900          1000       
   Soil      57.4            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

    Click to predict properties on the Chemicalize site


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