ChemSpider 2D Image | MFCD04012411 | C19H18N6O2S

MFCD04012411

  • Molecular FormulaC19H18N6O2S
  • Average mass394.450 Da
  • Monoisotopic mass394.121185 Da
  • ChemSpider ID1518212

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

4-((((4-ALLYL-5-(2-PYRIDINYL)-4H-1,2,4-TRIAZOL-3-YL)THIO)ACETYL)AMINO)BENZAMIDE
4-[({[4-Allyl-5-(2-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzamid [German] [ACD/IUPAC Name]
4-[({[4-Allyl-5-(2-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzamide [ACD/IUPAC Name]
4-[({[4-Allyl-5-(pyridin-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzamide
4-[(2-{[4-Allyl-5-(2-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acétyl)amino]benzamide [French] [ACD/IUPAC Name]
618880-17-4 [RN]
Benzamide, 4-[[2-[[4-(2-propen-1-yl)-5-(2-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]acetyl]amino]- [ACD/Index Name]
MFCD04012411
4-(2-((4-Allyl-5-(pyridin-2-yl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzamide
4-(2-{[4-(prop-2-en-1-yl)-5-(pyridin-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02403556 [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: 1.690
    Molar Refractivity: 109.9±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.55
    ACD/LogD (pH 5.5): 1.78
    ACD/BCF (pH 5.5): 13.19
    ACD/KOC (pH 5.5): 220.60
    ACD/LogD (pH 7.4): 1.78
    ACD/BCF (pH 7.4): 13.19
    ACD/KOC (pH 7.4): 220.60
    Polar Surface Area: 141 Å2
    Polarizability: 43.6±0.5 10-24cm3
    Surface Tension: 59.2±7.0 dyne/cm
    Molar Volume: 287.4±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) =  1.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  673.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.42E-016  (Modified Grain method)
    Subcooled liquid VP: 8.26E-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):  227.8
       log Kow used: 1.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6689 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.84E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.918E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.36  (KowWin est)
  Log Kaw used:  -18.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.913
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8255
   Biowin2 (Non-Linear Model)     :   0.7599
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0049  (months      )
   Biowin4 (Primary Survey Model) :   3.6708  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0585
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5906
 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):  1.1E-010 Pa (8.26E-013 mm Hg)
  Log Koa (Koawin est  ): 19.913
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.72E+004 
       Octanol/air (Koa) model:  2.01E+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 =  46.7595 E-12 cm3/molecule-sec
      Half-Life =     0.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.745 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  1.137E+005
      Log Koc:  5.056 

 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 = 0.348 (BCF = 2.231)
       log Kow used: 1.36 (estimated)

 Volatilization from Water:
    Henry LC:  6.84E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.7E+017  hours   (7.083E+015 days)
    Half-Life from Model Lake : 1.855E+018  hours   (7.727E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       1.54e-007       4.43         1000       
   Water     37.5            1.44e+003    1000       
   Soil      62.4            2.88e+003    1000       
   Sediment  0.0898          1.3e+004     0          
     Persistence Time: 1.42e+003 hr

    Click to predict properties on the Chemicalize site


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