ChemSpider 2D Image | MFCD02075492 | C27H20ClN5OS

MFCD02075492

  • Molecular FormulaC27H20ClN5OS
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5275858

  • Double-bond stereo - Double-bond stereo

More details:

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

2-{[4-(4-Chlorophenyl)-5-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-[(E)-1-naphthylmethylene]acetohydrazide [ACD/IUPAC Name]
2-{[4-(4-CHLOROPHENYL)-5-PHENYL-4H-1,2,4-TRIAZOL-3-YL]SULFANYL}-N'-[(E)-1-NAPHTHYLMETHYLIDENE]ACETOHYDRAZIDE
2-{[4-(4-Chlorophényl)-5-phényl-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-[(E)-1-naphtylméthylène]acétohydrazide [French] [ACD/IUPAC Name]
2-{[4-(4-Chlorphenyl)-5-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-[(E)-1-naphthylmethylen]acetohydrazid [German] [ACD/IUPAC Name]
Acetic acid, 2-[[4-(4-chlorophenyl)-5-phenyl-4H-1,2,4-triazol-3-yl]thio]-, 2-[(1E)-1-naphthalenylmethylene]hydrazide [ACD/Index Name]
MFCD02075492
2-([4-(4-CHLOROPHENYL)-5-PHENYL-4H-1,2,4-TRIAZOL-3-YL]SULFANYL)-N'-[(E)-1-NAPHTHYLMETHYLIDENE]ACETOHYDRAZIDE
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide
2-{[4-(4-chlorophenyl)-5-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-[(E)-naphthalen-1-ylmethylidene]acetohydrazide
315199-52-1 [RN]

    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) =  5.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  732.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  321.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-017  (Modified Grain method)
    Subcooled liquid VP: 2.25E-014 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):  0.008582
       log Kow used: 5.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0056014 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.95E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.865E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.78  (KowWin est)
  Log Kaw used:  -17.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.699
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4561
   Biowin2 (Non-Linear Model)     :   0.0137
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9141  (months      )
   Biowin4 (Primary Survey Model) :   2.9688  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5921
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8158
 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):  3E-012 Pa (2.25E-014 mm Hg)
  Log Koa (Koawin est  ): 23.699
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E+006 
       Octanol/air (Koa) model:  1.23E+011 
   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 =  68.6255 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.870 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    :  8.924E+008
      Log Koc:  8.951 

 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 = 3.749 (BCF = 5608)
       log Kow used: 5.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.95E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.429E+016  hours   (1.845E+015 days)
    Half-Life from Model Lake : 4.832E+017  hours   (2.013E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              90.94  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.18  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       8.57e-006       3.74         1000       
   Water     3.01            1.44e+003    1000       
   Soil      54.4            2.88e+003    1000       
   Sediment  42.6            1.3e+004     0          
     Persistence Time: 4.83e+003 hr

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