Found 176 results

Search term: MF = 'C_{19}H_{16}N_{6}S'
ChemSpider 2D Image | 4-[(E)-(1-Naphthylmethylene)amino]-5-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione | C19H16N6S

4-[(E)-(1-Naphthylmethylene)amino]-5-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione

  • Molecular FormulaC19H16N6S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5258702

  • 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-naphthalenylmethylene]amino]-5-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)- [ACD/Index Name]
4-[(E)-(1-Naphthylmethylen)amino]-5-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
4-[(E)-(1-Naphthylmethylene)amino]-5-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
4-[(E)-(1-Naphtylméthylène)amino]-5-(1,4,5,6-tétrahydrocyclopenta[c]pyrazol-3-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
4-((1E)-2-naphthyl-1-azavinyl)-5-(4,5,6-trihydrocyclopenta[2,1-d]pyrazol-3-yl)-1,2,4-triazole-3-thiol
4-[(E)-naphthalen-1-ylmethylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
4-[(Naphthalen-1-ylmethylene)-amino]-5-(1,4,5,6-tetrahydro-cyclopentapyrazol-3-yl)-4H-[1,2,4]triazole-3-thiol
4-{[(E)-naphthalen-1-ylmethylidene]amino}-5-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)-4H-1,2,4-triazole-3-thiol
877803-18-4 [RN]

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

ZINC01270729 [DBID]

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

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  648.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.68E-015  (Modified Grain method)
    Subcooled liquid VP: 3.95E-012 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):  0.2789
       log Kow used: 5.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.036075 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.659E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  -10.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.000
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6853
   Biowin2 (Non-Linear Model)     :   0.2778
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2529  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1907  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4041
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1624
 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):  5.27E-010 Pa (3.95E-012 mm Hg)
  Log Koa (Koawin est  ): 16.000
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.7E+003 
       Octanol/air (Koa) model:  2.45E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.5601 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.830 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.758E+005
      Log Koc:  5.245 

 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 = 3.162 (BCF = 1452)
       log Kow used: 5.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.342E+009  hours   (1.809E+008 days)
    Half-Life from Model Lake : 4.737E+010  hours   (1.974E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              78.33  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.64  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       0.046           1.66         1000       
   Water     11              900          1000       
   Soil      62.6            1.8e+003     1000       
   Sediment  26.3            8.1e+003     0          
     Persistence Time: 1.51e+003 hr

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