ChemSpider 2D Image | N,N-Diallyl-2-{[4-amino-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide | C17H21N5O2S

N,N-Diallyl-2-{[4-amino-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

  • Molecular FormulaC17H21N5O2S
  • Average mass359.446 Da
  • Monoisotopic mass359.141602 Da
  • ChemSpider ID3999557

More details:






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

Acetamide, 2-[[4-amino-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]thio]-N,N-di-2-propen-1-yl- [ACD/Index Name]
N,N-Diallyl-2-{[4-amino-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
N,N-Diallyl-2-{[4-amino-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide [ACD/IUPAC Name]
N,N-Diallyl-2-{[4-amino-5-(4-méthoxyphényl)-4H-1,2,4-triazol-3-yl]sulfanyl}acétamide [French] [ACD/IUPAC Name]

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

ZINC06100569 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 577.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.4±3.0 kJ/mol
Flash Point: 302.8±32.9 °C
Index of Refraction: 1.608
Molar Refractivity: 101.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 67.83
ACD/KOC (pH 5.5): 712.07
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 67.84
ACD/KOC (pH 7.4): 712.16
Polar Surface Area: 112 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 47.4±7.0 dyne/cm
Molar Volume: 292.7±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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-011  (Modified Grain method)
    Subcooled liquid VP: 4.07E-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):  198.5
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1077.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.47E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.433E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -16.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.528
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9185
   Biowin2 (Non-Linear Model)     :   0.9450
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2925  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6117  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1833
   Biowin6 (MITI Non-Linear Model):   0.0245
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3782
 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):  5.43E-007 Pa (4.07E-009 mm Hg)
  Log Koa (Koawin est  ): 18.528
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.53 
       Octanol/air (Koa) model:  8.28E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.0147 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.323 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.262E+005
      Log Koc:  5.355 

 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 = 0.596 (BCF = 3.942)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  3.47E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.199E+015  hours   (1.333E+014 days)
    Half-Life from Model Lake :  3.49E+016  hours   (1.454E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       1.23e-009       2.15         1000       
   Water     29.3            900          1000       
   Soil      70.6            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.26e+003 hr




                    

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