ChemSpider 2D Image | 4-Methoxy-N'-({[4-methyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)benzohydrazide | C18H18N6O3S

4-Methoxy-N'-({[4-methyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)benzohydrazide

  • Molecular FormulaC18H18N6O3S
  • Average mass398.439 Da
  • Monoisotopic mass398.116119 Da
  • ChemSpider ID977083

More details:

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

4-Methoxy-N'-({[4-methyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)benzohydrazid [German] [ACD/IUPAC Name]
4-Methoxy-N'-({[4-methyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)benzohydrazide [ACD/IUPAC Name]
4-Méthoxy-N'-(2-{[4-méthyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acétyl)benzohydrazide [French] [ACD/IUPAC Name]
Benzoic acid, 4-methoxy-, 2-[2-[[4-methyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]acetyl]hydrazide [ACD/Index Name]
4-methoxy-N'-(2-{[4-methyl-5-(pyridin-3-yl)-1,2,4-triazol-3-yl]sulfanyl}acetyl)benzohydrazide
4-methoxy-N'-(2-{[4-methyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)benzohydrazide
Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer
N'-(4-methoxybenzoyl)-2-{[4-methyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide

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

AG-690/40756561 [DBID]
ASN 02749652 [DBID]
ZINC00900105 [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: 1.680
Molar Refractivity: 107.6±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.36
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 7.82
ACD/KOC (pH 5.5): 151.58
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 7.80
ACD/KOC (pH 7.4): 151.20
Polar Surface Area: 136 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 57.0±7.0 dyne/cm
Molar Volume: 284.9±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) =  1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  671.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.99E-016  (Modified Grain method)
    Subcooled liquid VP: 9.51E-013 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):  382.6
       log Kow used: 1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.2599e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.64E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.369E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.07  (KowWin est)
  Log Kaw used:  -18.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.897
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5352
   Biowin2 (Non-Linear Model)     :   0.1152
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0464  (months      )
   Biowin4 (Primary Survey Model) :   3.3313  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5685
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7586
 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-010 Pa (9.51E-013 mm Hg)
  Log Koa (Koawin est  ): 19.897
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.37E+004 
       Octanol/air (Koa) model:  1.94E+007 
   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 =  37.7752 E-12 cm3/molecule-sec
      Half-Life =     0.283 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.398 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    :  1.548E+005
      Log Koc:  5.190 

 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 = 0.123 (BCF = 1.328)
       log Kow used: 1.07 (estimated)

 Volatilization from Water:
    Henry LC:  3.64E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.211E+017  hours   (1.338E+016 days)
    Half-Life from Model Lake : 3.503E+018  hours   (1.459E+017 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       7.69e-008       6.79         1000       
   Water     42.3            1.44e+003    1000       
   Soil      57.6            2.88e+003    1000       
   Sediment  0.092           1.3e+004     0          
     Persistence Time: 1.31e+003 hr

Click to predict properties on the Chemicalize site


Advertisement