ChemSpider 2D Image | MFCD03679668 | C15H11ClN4OS

MFCD03679668

  • Molecular FormulaC15H11ClN4OS
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5270719

  • 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, 5-(3-chlorophenyl)-4-[[(1E,2E)-3-(2-furanyl)-2-propen-1-ylidene]amino]-2,4-dihydro- [ACD/Index Name]
478255-25-3 [RN]
4H-1,2,4-Triazole-3-thiol, 5-(3-chlorophenyl)-4-[[(1E,2E)-3-(2-furanyl)-2-propen-1-ylidene]amino]-
5-(3-Chlorophenyl)-4-{(E)-[(2E)-3-(2-furyl)-2-propen-1-ylidene]amino}-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
5-(3-Chlorophényl)-4-{(E)-[(2E)-3-(2-furyl)-2-propén-1-ylidène]amino}-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
5-(3-Chlorophenyl)-4-{[(1E,2E)-3-(2-furyl)prop-2-en-1-ylidene]amino}-2,4-dihydro-3H-1,2,4-triazole-3-thione
5-(3-Chlorophenyl)-4-{[(1E,2E)-3-(2-furyl)prop-2-en-1-ylidene]amino}-4H-1,2,4-triazole-3-thiol
5-(3-Chlorphenyl)-4-{(E)-[(2E)-3-(2-furyl)-2-propen-1-yliden]amino}-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
MFCD03679668
3-(3-Chlorophenyl)-4-((3-(furan-2-yl)allylidene)amino)-1H-1,2,4-triazole-5(4H)-thione
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    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) =  5.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.75E-011  (Modified Grain method)
    Subcooled liquid VP: 6.45E-009 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):  0.3692
       log Kow used: 5.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16946 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.600E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.08  (KowWin est)
  Log Kaw used:  -6.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.008
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4076
   Biowin2 (Non-Linear Model)     :   0.0240
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2616  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2051  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2466
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5471
 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):  8.6E-007 Pa (6.45E-009 mm Hg)
  Log Koa (Koawin est  ): 12.008
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.49 
       Octanol/air (Koa) model:  0.25 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.952 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 162.4382 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 170.0382 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.790 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.755 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): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.283E+005
      Log Koc:  5.108 

 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 = 3.213 (BCF = 1634)
       log Kow used: 5.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.685E+005  hours   (1.535E+004 days)
    Half-Life from Model Lake :  4.02E+006  hours   (1.675E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              80.08  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.39  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       0.0337          1.14         1000       
   Water     10.8            900          1000       
   Soil      59.9            1.8e+003     1000       
   Sediment  29.3            8.1e+003     0          
     Persistence Time: 1.51e+003 hr

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