ChemSpider 2D Image | N-(5-Methyl-1,2-oxazol-3-yl)-2-[(5-oxo-4-propyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide | C11H15N5O3S

N-(5-Methyl-1,2-oxazol-3-yl)-2-[(5-oxo-4-propyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

  • Molecular FormulaC11H15N5O3S
  • Average mass297.333 Da
  • Monoisotopic mass297.089569 Da
  • ChemSpider ID1593618

More details:

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

Acetamide, 2-[(4,5-dihydro-5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)thio]-N-(5-methyl-3-isoxazolyl)- [ACD/Index Name]
N-(5-Methyl-1,2-oxazol-3-yl)-2-[(5-oxo-4-propyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
N-(5-Methyl-1,2-oxazol-3-yl)-2-[(5-oxo-4-propyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide [ACD/IUPAC Name]
N-(5-Méthyl-1,2-oxazol-3-yl)-2-[(5-oxo-4-propyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)sulfanyl]acétamide [French] [ACD/IUPAC Name]

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

ZINC02662208 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.688
Molar Refractivity: 74.8±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.36
ACD/LogD (pH 5.5): 0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 32.65
ACD/LogD (pH 7.4): -0.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.89
Polar Surface Area: 125 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 60.7±7.0 dyne/cm
Molar Volume: 196.2±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) =  -0.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.92E-012  (Modified Grain method)
    Subcooled liquid VP: 1.01E-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):  715.2
       log Kow used: -0.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27890 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.691E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.07  (KowWin est)
  Log Kaw used:  -17.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.862
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8708
   Biowin2 (Non-Linear Model)     :   0.8864
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4130  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5557  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1525
   Biowin6 (MITI Non-Linear Model):   0.0312
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2006
 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):  1.35E-007 Pa (1.01E-009 mm Hg)
  Log Koa (Koawin est  ): 17.862
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.3 
       Octanol/air (Koa) model:  1.79E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 166.6061 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.770 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  927.4
      Log Koc:  2.967 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.53E+016  hours   (1.471E+015 days)
    Half-Life from Model Lake : 3.851E+017  hours   (1.605E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.59e-010       1.54         1000       
   Water     45.9            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 980 hr

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