ChemSpider 2D Image | MFCD03681205 | C14H11N5OS

MFCD03681205

  • Molecular FormulaC14H11N5OS
  • Average mass297.335 Da
  • Monoisotopic mass297.068420 Da
  • ChemSpider ID7939604

  • Double-bond stereo - Double-bond stereo

More details:

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

3H-1,2,4-Triazole-3-thione, 4-[[(1E,2E)-3-(2-furanyl)-2-propen-1-ylidene]amino]-2,4-dihydro-5-(2-pyridinyl)- [ACD/Index Name]
4-{(E)-[(2E)-3-(2-Furyl)-2-propen-1-yliden]amino}-5-(2-pyridinyl)-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
4-{(E)-[(2E)-3-(2-Furyl)-2-propen-1-ylidene]amino}-5-(2-pyridinyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
4-{(E)-[(2E)-3-(2-Furyl)-2-propén-1-ylidène]amino}-5-(2-pyridinyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
4-{[(1E,2E)-3-(2-Furyl)prop-2-en-1-ylidene]amino}-5-(pyridin-2-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
4-{[(E,2E)-3-(2-furyl)-2-propenylidene]amino}-5-(2-pyridinyl)-4H-1,2,4-triazol-3-yl hydrosulfide
613248-40-1 [RN]
MFCD03681205
4-((1E,3E)-4-(2-furyl)-1-azabuta-1,3-dienyl)-5-(2-pyridyl)-1,2,4-triazole-3-thiol
4-((3-(2-FURYL)-2-PROPENYLIDENE)AMINO)-5-(2-PYRIDINYL)-4H-1,2,4-TRIAZOLE-3-THIOL
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 446.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.4±3.0 kJ/mol
    Flash Point: 223.5±31.5 °C
    Index of Refraction: 1.703
    Molar Refractivity: 84.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.77
    ACD/LogD (pH 5.5): 2.49
    ACD/BCF (pH 5.5): 46.15
    ACD/KOC (pH 5.5): 540.26
    ACD/LogD (pH 7.4): 2.48
    ACD/BCF (pH 7.4): 44.98
    ACD/KOC (pH 7.4): 526.61
    Polar Surface Area: 98 Å2
    Polarizability: 33.4±0.5 10-24cm3
    Surface Tension: 55.0±7.0 dyne/cm
    Molar Volume: 217.3±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-010  (Modified Grain method)
    Subcooled liquid VP: 1.4E-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):  21.38
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  136.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.11E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.233E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -9.680  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.930
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4514
   Biowin2 (Non-Linear Model)     :   0.0546
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3279  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4000  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1867
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4962
 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):  1.87E-006 Pa (1.4E-008 mm Hg)
  Log Koa (Koawin est  ): 12.930
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61 
       Octanol/air (Koa) model:  2.09 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 160.2315 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 167.8315 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.801 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.765 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.92E+004
      Log Koc:  4.899 

 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 = 1.802 (BCF = 63.36)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.976E+008  hours   (8.232E+006 days)
    Half-Life from Model Lake : 2.155E+009  hours   (8.98E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       0.0033          1.15         1000       
   Water     12.5            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.504           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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