ChemSpider 2D Image | N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)thio]-1-oxoethyl]-4-methoxybenzohydrazide | C14H17N5O3S

N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)thio]-1-oxoethyl]-4-methoxybenzohydrazide

  • Molecular FormulaC14H17N5O3S
  • Average mass335.382 Da
  • Monoisotopic mass335.105194 Da
  • ChemSpider ID754747

More details:

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

Benzoic acid, 4-methoxy-, 2-[2-[(4,5-dimethyl-4H-1,2,4-triazol-3-yl)thio]acetyl]hydrazide [ACD/Index Name]
N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)thio]-1-oxoethyl]-4-methoxybenzohydrazide
N'-{[(4,5-Dimethyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-4-methoxybenzohydrazid [German] [ACD/IUPAC Name]
N'-{[(4,5-Dimethyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-4-methoxybenzohydrazide [ACD/IUPAC Name]
N'-{2-[(4,5-Diméthyl-4H-1,2,4-triazol-3-yl)sulfanyl]acétyl}-4-méthoxybenzohydrazide [French] [ACD/IUPAC Name]

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

ASN 03016896 [DBID]
ZINC00420754 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.647
Molar Refractivity: 88.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.24
ACD/LogD (pH 5.5): 0.71
ACD/BCF (pH 5.5): 2.06
ACD/KOC (pH 5.5): 58.35
ACD/LogD (pH 7.4): 0.71
ACD/BCF (pH 7.4): 2.05
ACD/KOC (pH 7.4): 58.20
Polar Surface Area: 123 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 52.6±7.0 dyne/cm
Molar Volume: 243.6±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) =  1.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9E-013  (Modified Grain method)
    Subcooled liquid VP: 2.5E-010 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):  979.5
       log Kow used: 1.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2822e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.00E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.055E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.04  (KowWin est)
  Log Kaw used:  -14.786  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.826
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7745
   Biowin2 (Non-Linear Model)     :   0.7449
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3250  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3725  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3388
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1275
 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):  3.33E-008 Pa (2.5E-010 mm Hg)
  Log Koa (Koawin est  ): 15.826
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  90 
       Octanol/air (Koa) model:  1.64E+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 =  37.2684 E-12 cm3/molecule-sec
      Half-Life =     0.287 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.444 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    :  6635
      Log Koc:  3.822 

 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 = 0.101 (BCF = 1.263)
       log Kow used: 1.04 (estimated)

 Volatilization from Water:
    Henry LC:  4E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.681E+013  hours   (1.117E+012 days)
    Half-Life from Model Lake : 2.924E+014  hours   (1.218E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       3.07e-006       6.89         1000       
   Water     40.2            900          1000       
   Soil      59.7            1.8e+003     1000       
   Sediment  0.0856          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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