ChemSpider 2D Image | 4-{(E)-[(1-Methyl-1H-pyrrol-2-yl)methylene]amino}-5-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione | C14H13N5S

4-{(E)-[(1-Methyl-1H-pyrrol-2-yl)methylene]amino}-5-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione

  • Molecular FormulaC14H13N5S
  • Average mass283.352 Da
  • Monoisotopic mass283.089172 Da
  • ChemSpider ID4507300

  • 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, 2,4-dihydro-4-[[(1E)-(1-methyl-1H-pyrrol-2-yl)methylene]amino]-5-phenyl- [ACD/Index Name]
4-{(E)-[(1-Methyl-1H-pyrrol-2-yl)methylen]amino}-5-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
4-{(E)-[(1-Methyl-1H-pyrrol-2-yl)methylene]amino}-5-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
4-{(E)-[(1-Méthyl-1H-pyrrol-2-yl)méthylène]amino}-5-phényl-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
4-{[(E)-(1-Methyl-1H-pyrrol-2-yl)methylene]amino}-5-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
354785-28-7 [RN]
4-(((1-ME-1H-PYRROL-2-YL)METHYLENE)AMINO)5-PH-4H-1,2,4-TRIAZOL-3-YL HYDROSULFIDE
4-[(1-Methyl-1H-pyrrol-2-ylmethylene)-amino]-5-phenyl-2,4-dihydro-[1,2,4]triazole-3-thione
4-[(1-methylpyrrol-2-yl)methyleneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
4-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00028698 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 424.3±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.9±3.0 kJ/mol
    Flash Point: 210.4±26.5 °C
    Index of Refraction: 1.702
    Molar Refractivity: 83.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.29
    ACD/LogD (pH 5.5): 2.48
    ACD/BCF (pH 5.5): 45.06
    ACD/KOC (pH 5.5): 531.21
    ACD/LogD (pH 7.4): 2.45
    ACD/BCF (pH 7.4): 42.49
    ACD/KOC (pH 7.4): 500.91
    Polar Surface Area: 77 Å2
    Polarizability: 33.2±0.5 10-24cm3
    Surface Tension: 51.7±7.0 dyne/cm
    Molar Volume: 216.0±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-010  (Modified Grain method)
    Subcooled liquid VP: 2.48E-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):  9.928
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6387 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.201E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -8.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.833
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7407
   Biowin2 (Non-Linear Model)     :   0.6866
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5950  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4438  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0744
   Biowin6 (MITI Non-Linear Model):   0.0120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2443
 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):  3.31E-006 Pa (2.48E-008 mm Hg)
  Log Koa (Koawin est  ): 11.833
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.907 
       Octanol/air (Koa) model:  0.167 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  0.93 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 265.0760 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.052 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.85E+004
      Log Koc:  4.585 

 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 = 2.175 (BCF = 149.6)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.106E+006  hours   (2.128E+005 days)
    Half-Life from Model Lake : 5.571E+007  hours   (2.321E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       0.0259          0.968        1000       
   Water     15.1            900          1000       
   Soil      82.9            1.8e+003     1000       
   Sediment  1.89            8.1e+003     0          
     Persistence Time: 1.29e+003 hr

    Click to predict properties on the Chemicalize site


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