ChemSpider 2D Image | 2-[(4-Methyl-5-propyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide | C8H14N4OS

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

  • Molecular FormulaC8H14N4OS
  • Average mass214.288 Da
  • Monoisotopic mass214.088837 Da
  • ChemSpider ID1199029

More details:






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

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

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

ASN 05651253 [DBID]
ZINC01355853 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 456.4±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.6±3.0 kJ/mol
Flash Point: 229.8±29.3 °C
Index of Refraction: 1.633
Molar Refractivity: 57.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.43
ACD/LogD (pH 5.5): 0.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 33.42
ACD/LogD (pH 7.4): 0.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 33.44
Polar Surface Area: 99 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 52.0±7.0 dyne/cm
Molar Volume: 159.9±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) =  0.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.5E-007  (Modified Grain method)
    Subcooled liquid VP: 1.39E-005 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):  1.485e+004
       log Kow used: 0.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3343e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.81E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.044E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.46  (KowWin est)
  Log Kaw used:  -10.940  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.400
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9103
   Biowin2 (Non-Linear Model)     :   0.9621
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5966  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6755  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2452
   Biowin6 (MITI Non-Linear Model):   0.1191
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0393
 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):  0.00185 Pa (1.39E-005 mm Hg)
  Log Koa (Koawin est  ): 11.400
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00162 
       Octanol/air (Koa) model:  0.0617 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0552 
       Mackay model           :  0.115 
       Octanol/air (Koa) model:  0.831 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.1648 E-12 cm3/molecule-sec
      Half-Life =     1.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.627 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0849 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2221
      Log Koc:  3.347 

 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: 0.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.05E+009  hours   (1.271E+008 days)
    Half-Life from Model Lake : 3.327E+010  hours   (1.386E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       4.12e-006       25.2         1000       
   Water     44.6            900          1000       
   Soil      55.4            1.8e+003     1000       
   Sediment  0.088           8.1e+003     0          
     Persistence Time: 998 hr




                    

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