ChemSpider 2D Image | MFCD01018602 | C15H11ClN4S

MFCD01018602

  • Molecular FormulaC15H11ClN4S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5274059

  • Double-bond stereo - Double-bond stereo

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

3H-1,2,4-Triazole-3-thione, 4-[[(1E)-(2-chlorophenyl)methylene]amino]-2,4-dihydro-5-phenyl- [ACD/Index Name]
4-[(E)-(2-Chlorbenzyliden)amino]-5-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
4-[(E)-(2-Chlorobenzylidene)amino]-5-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
4-[(E)-(2-Chlorobenzylidène)amino]-5-phényl-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
4-{[(E)-(2-Chlorophenyl)methylene]amino}-5-phenyl-4H-1,2,4-triazole-3-thiol
4-{[(E)-(2-chlorophenyl)methylidene]amino}-5-phenyl-4H-1,2,4-triazole-3-thiol
4H-1,2,4-Triazole-3-thiol, 4-[[(1E)-(2-chlorophenyl)methylene]amino]-5-phenyl-
MFCD01018602
1630031-26-3 [RN]
4-((2-CHLOROBENZYLIDENE)AMINO)-5-PHENYL-4H-1,2,4-TRIAZOLE-3-THIOL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04680362 [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) =  4.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.63E-011  (Modified Grain method)
    Subcooled liquid VP: 9.52E-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):  0.6013
       log Kow used: 4.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.079113 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.256E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.95  (KowWin est)
  Log Kaw used:  -6.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.739
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5434
   Biowin2 (Non-Linear Model)     :   0.1574
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3189  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2331  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1540
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1738
 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):  1.27E-006 Pa (9.52E-009 mm Hg)
  Log Koa (Koawin est  ): 11.739
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.36 
       Octanol/air (Koa) model:  0.135 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.915 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.8864 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.811 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.1E+004
      Log Koc:  4.851 

 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 = 3.108 (BCF = 1282)
       log Kow used: 4.95 (estimated)

 Volatilization from Water:
    Henry LC:  3.98E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.61E+005  hours   (1.088E+004 days)
    Half-Life from Model Lake : 2.847E+006  hours   (1.186E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              76.05  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.39  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       0.0943          3.62         1000       
   Water     11.4            900          1000       
   Soil      65.2            1.8e+003     1000       
   Sediment  23.3            8.1e+003     0          
     Persistence Time: 1.5e+003 hr

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